[8-Methyl-8-[(4-phenylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide

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Basic information

CAS: 511-55-7
Standard SMILES: C[N+]1(Cc2ccc(-c3ccccc3)cc2)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2.[Br-]
InChIKey: KDXSSNBFSJKQMR-UHFFFAOYSA-M
Molecular formula: C30H34BrNO3
Average molar mass: 536.5 g/mol
Monoisotopic mass: 535.17221

Overview

See also: Xenytropium Bromide (annotation moved to).

Names & identifiers

Preferred name: [8-Methyl-8-[(4-phenylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromide
IUPAC: [8-methyl-8-[(4-phenylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate bromide

Names & synonyms

[8-methyl-8-[(4-phenylphenyl)methyl]-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate;bromideXenytropiumbromidSCHEMBL29371652DTXSID50965377KDXSSNBFSJKQMR-UHFFFAOYSA-M8-[([1,1'-Biphenyl]-4-yl)methyl]-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azabicyclo[3.2.1]octan-8-ium bromide

Database identifiers

CAS: 511-55-7
PubChem CID: 10532
DTXSID: DTXSID50965377

Properties

Computed structural properties

Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 8
Heavy atoms: 35
Formal charge: 0
Complexity: 646

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Compound notes

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