Homatropine-methylbromide

HCID 688487

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Basic information

CAS: 99571-70-7
Standard SMILES: C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](O)c1ccccc1)C2
InChIKey: WKWOJBUWWZTUQV-QXULXFAOSA-N
Molecular formula: C17H24NO3+
Average molar mass: 290.4 g/mol
Monoisotopic mass: 290.17561863

Names & identifiers

Preferred name: Homatropine-methylbromide
IUPAC: [(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-2-hydroxy-2-phenylacetate

Names & synonyms

homatropine-methylbromideDTXSID601126097(1R,3R,5S)-3-{[(2S)-2-hydroxy-2-phenylacetyl]oxy}-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium99571-70-7PD1326148-Azoniabicyclo[3.2.1]octane, 3-[(hydroxyphenylacetyl)oxy]-8,8-dimethyl-, [3(S)-endo]-

Database identifiers

CAS: 99571-70-7
PubChem CID: 688487
DTXSID: DTXSID601126097
Nikkaji: J209.401K

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 21
Formal charge: 1
Complexity: 373

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