1H-Dibenzo(2,3:6,7)thiepino(4,5-b)pyrrolium, 2,3,3a,12b-tetrahydro-11-chloro-1,1-dimethyl-, chloride, hydrate

HCID 44145

Notes Reactions

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Basic information

CAS: 62715-13-3
Standard SMILES: C[N+]1(C)CCC2c3ccccc3Sc3ccc(Cl)cc3C21.[Cl-]
InChIKey: YOMVXIZLLCLPHE-UHFFFAOYSA-M
Molecular formula: C18H19Cl2NS
Average molar mass: 352.3 g/mol
Monoisotopic mass: 351.0615262

Names & identifiers

Preferred name: 1H-Dibenzo(2,3:6,7)thiepino(4,5-b)pyrrolium, 2,3,3a,12b-tetrahydro-11-chloro-1,1-dimethyl-, chloride, hydrate
IUPAC: 17-chloro-3,3-dimethyl-13-thia-3-azoniatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),7,9,11,15,17-hexaene chloride

Names & synonyms

62715-13-31H-Dibenzo(2,3:6,7)thiepino(4,5-b)pyrrolium, 2,3,3a,12b-tetrahydro-11-chloro-1,1-dimethyl-, chloride, hydrateRefChem:237785DTXSID2097833811-Chloro-1,1-dimethyl-2,3,3a,12b-tetrahydro-1H-dibenzo[2,3:6,7]thiepino[4,5-b]pyrrol-1-ium chloride

Database identifiers

CAS: 62715-13-3
PubChem CID: 44145
DTXSID: DTXSID20978338

Properties

Computed structural properties

Topological polar surface area: 25.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 22
Formal charge: 0
Complexity: 399

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