ethyl 3-[7-iodanyl-1-methyl-2,5-bis(oxidanylidene)-3,4-dihydro-1,2-benzodiazepin-2-ium-4-yl]-3-phenyl-propanoate

Systemtic Name: ethyl 3-[7-iodanyl-1-methyl-2,5-bis(oxidanylidene)-3,4-dihydro-1,2-benzodiazepin-2-ium-4-yl]-3-phenyl-propanoate Openeye Name: ethyl 3-(7-iodo-1-methyl-2,5-dioxo-3,4-dihydro-1,2-benzodiazepin-2-ium-4-yl)-3-phenyl-propanoate CAS Name: 3-(7-iodo-1-methyl-2,5-dioxo-3,4-dihydro-1,2-benzodiazepin-2-ium-4-yl)-3-phenylpropanoic acid ethyl ester IUPAC Name: ethyl 3-(7-iodo-1-methyl-2,5-dioxo-3,4-dihydro-1,2-benzodiazepin-2-ium-4-yl)-3-phenylpropanoate Traditional Name: 3-(7-iodo-2,5-diketo-1-methyl-3,4-dihydro-1,2-benzodiazepin-2-ium-4-yl)-3-phenyl-propionic acid ethyl ester Formula: C21H22IN2O4+ MolecularWeight: 493.31485

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CC(C1C[N+](=O)N(C2=C(C1=O)C=C(C=C2)I)C)C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)CC(C1C[N+](=O)N(C2=C(C1=O)C=C(C=C2)I)C)C3=CC=CC=C3

InChI

InChI=1S/C21H22IN2O4/c1-3-28-20(25)12-16(14-7-5-4-6-8-14)18-13-24(27)23(2)19-10-9-15(22)11-17(19)21(18)26/h4-11,16,18H,3,12-13H2,1-2H3/q+1