Sintropium

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Basic information

CAS: 768313-41-3
Standard SMILES: CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C(C)C
InChIKey: NCCCVLZKNQKUCJ-ZVBHREPYSA-N
Molecular formula: C19H36NO2+
Average molar mass: 310.5 g/mol
Monoisotopic mass: 310.27460439

Overview

See also: Sintropium (annotation moved to).

Names & identifiers

Preferred name: Sintropium
IUPAC: [(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoate

Names & synonyms

SintropiumSintropium ionSintropium cationUNII-3N9B1PL5QG3N9B1PL5QG768313-41-38-Azoniabicyclo(3.2.1)octane, 8-methyl-8-(1-methylethyl)-3-((1-oxo-2-propylpentyl)oxy)-, (3-endo,8-syn)-CHEMBL2111077[(1S,5R)-8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-propylpentanoateQ27257743

Database identifiers

CAS: 768313-41-3
PubChem CID: 174170
ChEMBL: CHEMBL2111077
UNII: 3N9B1PL5QG

Properties

Computed structural properties

XLogP: 5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 22
Formal charge: 1
Complexity: 360

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Compound notes

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