7-chloranyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one; (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-propylpentanoate; bromide

Systemtic Name: 7-chloranyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one; (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-propylpentanoate; bromide Openeye Name: 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 CAS Name: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one; 2-propylpentanoic acid (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester; bromide IUPAC Name: 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 Traditional Name: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one; 2-propylvaleric acid (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) ester; bromide Formula: C33H45BrClN3O3 MolecularWeight: 647.0857

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.[Br-]

Isomeric SMILES

CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C.CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3.[Br-]

InChI

InChI=1S/C17H32NO2.C16H13ClN2O.BrH/c1-5-7-13(8-6-2)17(19)20-16-11-14-9-10-15(12-16)18(14,3)4;1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11;/h13-16H,5-12H2,1-4H3;2-9H,10H2,1H3;1H/q+1;;/p-1