ethyl 3-[(7-chloranyl-4-oxidanidyl-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-yl)-methyl-amino]propanoate

Systemtic Name: ethyl 3-[(7-chloranyl-4-oxidanidyl-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-yl)-methyl-amino]propanoate Openeye Name: ethyl 3-[(7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-yl)-methyl-amino]propanoate CAS Name: 3-[(7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-yl)-methylamino]propanoic acid ethyl ester IUPAC Name: ethyl 3-[(7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-yl)-methylamino]propanoate Traditional Name: 3-[(7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-yl)-methyl-amino]propionic acid ethyl ester Formula: C21H22ClN3O3 MolecularWeight: 399.87068

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCN(C)C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3

Isomeric SMILES

CCOC(=O)CCN(C)C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3

InChI

InChI=1S/C21H22ClN3O3/c1-3-28-20(26)11-12-24(2)19-14-25(27)21(15-7-5-4-6-8-15)17-13-16(22)9-10-18(17)23-19/h4-10,13H,3,11-12,14H2,1-2H3