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API & reference standards

Doxapram Hydrochloride

Doxapram Hydrochloride is listed in the API and reference-standard collection under CAS 7081-53-0. Its represented structure has formula C24H33ClN2O3 and a calculated molecular weight of 432.99 g/mol.

2D chemical structure

N N O O H C l H 2 O

Chemical identity

Catalog name
Doxapram Hydrochloride
Common name
Doxapram Hydrochloride
Chemical name
1-ethyl-4-(2-morpholin-4-ylethyl)-3,3-diphenylpyrrolidin-2-one;hydrate;hydrochloride
CAS
7081-53-0
SMILES
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl.O
InChI
InChI=1S/C24H30N2O2.ClH.H2O/c1-2-26-19-22(13-14-25-15-17-28-18-16-25)24(23(26)27,20-9-5-3-6-10-20)21-11-7-4-8-12-21;;/h3-12,22H,2,13-19H2,1H3;1H;1H2
InChIKey
ZOMBFZRWMLIDPX-UHFFFAOYSA-N

Record ID: A7fba3a4e2f6b

Computed properties

C24H33ClN2O3 Molecular formula
432.992 g/molMolecular weight
432.218 DaMonoisotopic exact mass
64.28 ŲTopological polar surface area
2.7704 Calculated LogP (Wildman–Crippen)
122.1458 cm³/molMolar refractivity (Wildman–Crippen)
3 countHydrogen-bond acceptors
0 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. 1 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 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 8 16 24 32 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 weight432.99276.06
Calculated LogP (Wildman–Crippen)2.770457.35
Topological polar surface area64.2844.92
Hydrogen-bond acceptors333.13
Hydrogen-bond donors011.28
Rotatable bonds (strict)669.73

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC24H33ClN2O3dimensionless
Molecular weight432.992g/mol
Monoisotopic exact mass432.218Da
Topological polar surface area64.28Ų
Calculated LogP (Wildman–Crippen)2.7704dimensionless
Molar refractivity (Wildman–Crippen)122.1458cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors0count
Rotatable bonds (strict)6count
Heavy atoms30count
Heteroatoms6count
Rings4count
Aromatic rings2count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles2count
Saturated heterocycles2count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.4583fraction
Formal charge0e
Disconnected components3count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area185.2847Ų
Valence electrons164count
Radical electrons0count
Bertz complexity742.0528index
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 Doxapram Hydrochloride

PDE, HBEL and impurity assessment for Doxapram Hydrochloride

For a substance-specific assessment, request a PDE report for Doxapram Hydrochloride or explore HBEL derivation for Doxapram Hydrochloride. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Doxapram Hydrochloride and qualification of impurities related to Doxapram Hydrochloride.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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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