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API & reference standards

Trospium Chloride

Trospium Chloride is listed in the API and reference-standard collection under CAS 10405-02-4. Its represented structure has formula C25H30ClNO3 and a calculated molecular weight of 427.97 g/mol.

2D chemical structure

O O C C N + H O C l - H H ( R ) ( S )

Chemical identity

Catalog name
Trospium Chloride
Common name
Trospium Chloride
Chemical name
[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate chloride
CAS
10405-02-4
SMILES
O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1.[Cl-]
InChI
InChI=1S/C25H30NO3.ClH/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26;/h1-6,9-12,21-23,28H,7-8,13-18H2;1H/q+1;/p-1/t21-,22+,23?;
InChIKey
RVCSYOQWLPPAOA-DHWZJIOFSA-M

Record ID: A57f2c446d273

Computed properties

C25H30ClNO3 Molecular formula
427.972 g/molMolecular weight
427.1914 DaMonoisotopic exact mass
46.53 ŲTopological polar surface area
0.7737 Calculated LogP (Wildman–Crippen)
111.0352 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. 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 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 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 weight427.97275.08
Calculated LogP (Wildman–Crippen)0.773722.14
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 formulaC25H30ClNO3dimensionless
Molecular weight427.972g/mol
Monoisotopic exact mass427.1914Da
Topological polar surface area46.53Ų
Calculated LogP (Wildman–Crippen)0.7737dimensionless
Molar refractivity (Wildman–Crippen)111.0352cm³/mol
Hydrogen-bond acceptors3count
Hydrogen-bond donors1count
Rotatable bonds (strict)4count
Heavy atoms30count
Heteroatoms5count
Rings5count
Aromatic rings2count
Aliphatic rings3count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles3count
Saturated heterocycles3count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.48fraction
Formal charge0e
Disconnected components2count
Isotopically specified atoms0count
Potential atom stereocenters3count
Unspecified atom stereocenters1count
Spiro atoms1count
Bridgehead atoms2count
Labute approximate surface area184.4075Ų
Valence electrons160count
Radical electrons0count
Bertz complexity810.9772index
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 Trospium Chloride

PDE, HBEL and impurity assessment for Trospium Chloride

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

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

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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