Altox

Database / API & reference standards

API & reference standards

Glycopyrrolate

Glycopyrrolate is listed in the API and reference-standard collection. Its represented structure has formula C19H28BrNO3 and a calculated molecular weight of 398.34 g/mol.

2D chemical structure

N + O O H O B r -

Chemical identity

Catalog name
Glycopyrrolate
Common name
Glycopyrrolate
Chemical name
(1,1-dimethylpyrrolidin-1-ium-3-yl) 2-cyclopentyl-2-hydroxy-2-phenylacetate bromide
CAS
Not available
SMILES
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]
InChI
InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1
InChIKey
VPNYRYCIDCJBOM-UHFFFAOYSA-M

Record ID: A2b483c0d379a

Computed properties

C19H28BrNO3 Molecular formula
398.341 g/molMolecular weight
397.1253 DaMonoisotopic exact mass
46.53 ŲTopological polar surface area
-0.5397 Calculated LogP (Wildman–Crippen)
88.6362 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 2 disconnected components. Calculations retain all represented components. 2 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 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

Br C H N O 0 6 12 18 24 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 weight398.34169.10
Calculated LogP (Wildman–Crippen)-0.539710.02
Topological polar surface area46.5328.31
Hydrogen-bond acceptors333.13
Hydrogen-bond donors138.08
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC19H28BrNO3dimensionless
Molecular weight398.341g/mol
Monoisotopic exact mass397.1253Da
Topological polar surface area46.53Ų
Calculated LogP (Wildman–Crippen)-0.5397dimensionless
Molar refractivity (Wildman–Crippen)88.6362cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)4count
Heavy atoms24count
Heteroatoms5count
Rings3count
Aromatic rings1count
Aliphatic rings2count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles1count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.6316fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters2count
Unspecified atom stereocenters2count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area154.7158Ų
Valence electrons134count
Radical electrons0count
Bertz complexity556.9901index
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 Glycopyrrolate

PDE, HBEL and impurity assessment for Glycopyrrolate

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

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

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.

Discuss an assessment for Glycopyrrolate

Explore Altox services and software through the Altox Pharma-Hub.