Octahydro-N,N,N,3a,7a-pentamethyl-4,7-epoxy-2H-isoindole-2-ethanaminium

HCID 415233

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Basic information

CAS: 766444-58-0
Standard SMILES: CC12CN(CC[N+](C)(C)C)CC1(C)C1CCC2O1
InChIKey: XJMRUUTZITWJJO-UHFFFAOYSA-N
Molecular formula: C15H29N2O+
Average molar mass: 253.4 g/mol
Monoisotopic mass: 253.22798855

Names & identifiers

Preferred name: Octahydro-N,N,N,3a,7a-pentamethyl-4,7-epoxy-2H-isoindole-2-ethanaminium
IUPAC: 2-(3a,7a-dimethyl-1,3,4,5,6,7-hexahydro-4,7-epoxyisoindol-2-yl)ethyl-trimethylazanium

Names & synonyms

CHEMBL2010460SCHEMBL13990182DTXSID701153049Octahydro-N,N,N,3a,7a-pentamethyl-4,7-epoxy-2H-isoindole-2-ethanaminium766444-58-0NCI60_0281252-(3a,7a-Dimethyloctahydro-2H-4,7-epoxyisoindol-2-yl)-N,N,N-trimethylethan-1-aminium

Database identifiers

CAS: 766444-58-0
PubChem CID: 415233
DTXSID: DTXSID701153049
ChEMBL: CHEMBL2010460

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 12.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 1
Complexity: 327

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