4b,5,6,7,8,9,9a,10-Octahydro-6,9-epiminobenzo(a)azulene--hydrogen chloride (1/1)

HCID 40880

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Basic information

CAS: 53758-06-8
Standard SMILES: [Cl-].c1ccc2c(c1)C[C@@H]1C3CCC(C[C@H]21)[NH2+]3
InChIKey: HOMPDPKUQHXIBU-FGJUJJAKSA-N
Molecular formula: C14H18ClN
Average molar mass: 235.75 g/mol
Monoisotopic mass: 235.1127773

Names & identifiers

Preferred name: 4b,5,6,7,8,9,9a,10-Octahydro-6,9-epiminobenzo(a)azulene--hydrogen chloride (1/1)
IUPAC: (2S,10S)-15-azoniatetracyclo[10.2.1.02,10.04,9]pentadeca-4,6,8-triene chloride

Names & synonyms

DTXSID709685274b,5,6,7,8,9,9a,10-Octahydro-6,9-epiminobenzo(a)azulene--hydrogen chloride (1/1)RefChem:1071747DTXCID00139610153758-06-8Benz(a)azulen-6,9-imine, 4b,5,6,7,8,9,9a,10-octahydro-, hydrochloride, (4bs-(4b-alpha,6-beta,9-beta,9a-alpha))-

Database identifiers

CAS: 53758-06-8
PubChem CID: 40880

Properties

Computed structural properties

Topological polar surface area: 16.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 16
Formal charge: 0
Complexity: 262

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