2-[2-aminocarbonyl-1-[5-(2,6-dimethoxy-4-methyl-phenyl)-1-methyl-2-oxidanylidene-3H-1,4-benzodiazepin-3-yl]indol-1-ium-1-yl]propanoate

Systemtic Name: 2-[2-aminocarbonyl-1-[5-(2,6-dimethoxy-4-methyl-phenyl)-1-methyl-2-oxidanylidene-3H-1,4-benzodiazepin-3-yl]indol-1-ium-1-yl]propanoate Openeye Name: 2-[2-carbamoyl-1-[5-(2,6-dimethoxy-4-methyl-phenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]indol-1-ium-1-yl]propanoate CAS Name: 2-[2-carbamoyl-1-[5-(2,6-dimethoxy-4-methylphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-indol-1-iumyl]propanoate IUPAC Name: 2-[2-carbamoyl-1-[5-(2,6-dimethoxy-4-methylphenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]indol-1-ium-1-yl]propanoate Traditional Name: 2-[2-carbamoyl-1-[5-(2,6-dimethoxy-4-methyl-phenyl)-2-keto-1-methyl-3H-1,4-benzodiazepin-3-yl]indol-1-ium-1-yl]propionate Formula: C31H30N4O6 MolecularWeight: 554.5931

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)OC)C2=NC(C(=O)N(C3=CC=CC=C32)C)[N+]4(C5=CC=CC=C5C=C4C(=O)N)C(C)C(=O)[O-])OC

Isomeric SMILES

CC1=CC(=C(C(=C1)OC)C2=NC(C(=O)N(C3=CC=CC=C32)C)[N+]4(C5=CC=CC=C5C=C4C(=O)N)C(C)C(=O)[O-])OC

InChI

InChI=1S/C31H30N4O6/c1-17-14-24(40-4)26(25(15-17)41-5)27-20-11-7-8-12-21(20)34(3)30(37)29(33-27)35(18(2)31(38)39)22-13-9-6-10-19(22)16-23(35)28(32)36/h6-16,18,29H,1-5H3,(H2-,32,36,38,39)