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Pharmaceutical impurity

Pancuronium bromide Related Compound C

Pancuronium bromide Related Compound C is listed in the pharmaceutical impurity collection under CAS 27115-86-2. Its represented structure has formula C33H58Br2N2O3 and a calculated molecular weight of 690.65 g/mol.

2D chemical structure

O O N + O H N + B r - B r - H ( S ) ( S ) ( S ) ( S ) ( S )

Chemical identity

Catalog name
Pancuronium bromide Related Compound C
Common name
Pancuronium bromide Related Compound C
Chemical name
Not available
CAS
27115-86-2
SMILES
CC(=O)O[C@H]1C[C@@H]2CCC3C4CC([N+]5(C)CCCCC5)C(O)[C@@]4(C)CCC3[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-]
InChI
InChI=1S/C33H58N2O3.2BrH/c1-23(36)38-30-20-24-12-13-25-26(33(24,3)22-29(30)35(5)18-10-7-11-19-35)14-15-32(2)27(25)21-28(31(32)37)34(4)16-8-6-9-17-34;;/h24-31,37H,6-22H2,1-5H3;2*1H/q+2;;/p-2/t24-,25?,26?,27?,28?,29-,30-,31?,32-,33-;;/m0../s1
InChIKey
SUKULMJPMHYWKC-ASCUVKKQSA-L
Associated API
pancuronium | Pancuronium bromide

Record ID: Aa5d0264f3c5a

Computed properties

C33H58Br2N2O3 Molecular formula
690.646 g/molMolecular weight
688.2814 DaMonoisotopic exact mass
46.53 ŲTopological polar surface area
-0.4523 Calculated LogP (Wildman–Crippen)
151.1686 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. The SMILES contains 3 disconnected components. Calculations retain all represented components. 5 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 9 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

Br C H N O 0 15 30 45 60 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight690.64694.73
Calculated LogP (Wildman–Crippen)-0.452310.64
Topological polar surface area46.5328.31
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)337.08

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC33H58Br2N2O3dimensionless
Molecular weight690.646g/mol
Monoisotopic exact mass688.2814Da
Topological polar surface area46.53Ų
Calculated LogP (Wildman–Crippen)-0.4523dimensionless
Molar refractivity (Wildman–Crippen)151.1686cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)3count
Heavy atoms40count
Heteroatoms7count
Rings6count
Aromatic rings0count
Aliphatic rings6count
Saturated rings6count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.9697fraction
Formal charge0e
Disconnected components3count
Isotopically specified atoms0count
Potential atom stereocenters10count
Unspecified atom stereocenters5count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area265.4167Ų
Valence electrons232count
Radical electrons0count
Bertz complexity906.1264index
Balaban J0index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Pancuronium bromide Related Compound C

Qualification and safety assessment of Pancuronium bromide Related Compound C

Explore toxicological qualification of Pancuronium bromide Related Compound C and ICH M7 mutagenic impurity assessment of Pancuronium bromide Related Compound C for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Pancuronium bromide Related Compound C and acceptable intake and limit justification for Pancuronium bromide Related Compound C. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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