8,8-Dimethyl-3-[(2-propylpentanoyl)oxy]-8-azoniabicyclo[3.2.1]octane

HCID 4157

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Basic information

CAS: 6917-98-2
Standard SMILES: CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C
InChIKey: XGGHHHBGPSNXFE-UHFFFAOYSA-N
Molecular formula: C17H32NO2+
Average molar mass: 282.4 g/mol
Monoisotopic mass: 282.24330426

Names & identifiers

Preferred name: 8,8-Dimethyl-3-[(2-propylpentanoyl)oxy]-8-azoniabicyclo[3.2.1]octane
IUPAC: (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-propylpentanoate

Names & synonyms

8,8-dimethyl-3-[(2-propylpentanoyl)oxy]-8-azoniabicyclo[3.2.1]octane6917-98-2CHEMBL368108DTXSID70274418(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-propylpentanoateNCGC00018298-02NS00015372L0012878,8-DIMETHYL-3-[(2-PROPYLPENTANOYL)OXY]-8-AZABICYCLO[3.2.1]OCTAN-8-IUM

Database identifiers

CAS: 6917-98-2
PubChem CID: 4157
DTXSID: DTXSID70274418
ChEMBL: CHEMBL368108

Properties

Computed structural properties

XLogP: 4.2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 7
Heavy atoms: 20
Formal charge: 1
Complexity: 318

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