8,8-Dimethyl-3-((2-propylpentanoyl)oxy)-8-azabicyclo(3.2.1)octan-8-ium bromide--7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one (1/1/1)

HCID 133136

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Basic information

CAS: 78891-89-1
Standard SMILES: CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21.[Br-]
InChIKey: GDBCBWSPLDVSGD-UHFFFAOYSA-M
Molecular formula: C33H45BrClN3O3
Average molar mass: 647.1 g/mol
Monoisotopic mass: 645.23328

Names & identifiers

Preferred name: 8,8-Dimethyl-3-((2-propylpentanoyl)oxy)-8-azabicyclo(3.2.1)octan-8-ium bromide--7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one (1/1/1)
IUPAC: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-propylpentanoate;bromide
English name: valpinax
Molecular formula: C33H45BrClN3O3
Molecular weight: 647.0857

Names & synonyms

DTXSID4010001168,8-Dimethyl-3-((2-propylpentanoyl)oxy)-8-azabicyclo(3.2.1)octan-8-ium bromide--7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one (1/1/1)8,8-Dimethyl-3-[(2-propylpentanoyl)oxy]-8-azabicyclo[3.2.1]octan-8-ium bromide--7-chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one (1/1/1)RefChem:1074599DTXCID901427084Valpinax78891-89-17-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-propylpentanoate;bromide8-Azoniabicyclo(3.2.1)octane, 8,8-dimethyl-3-((1-oxo-2-propylpentyl)oxy)-, bromide, endo-, mixt. with 7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one

Database identifiers

CAS: 78891-89-1
PubChem CID: 133136
DTXSID: DTXSID401000116

Properties

Computed structural properties

Topological polar surface area: 59 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 8
Heavy atoms: 41
Formal charge: 0
Complexity: 721

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