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

Systemtic Name: 3-[(7-chloranyl-4-oxidanidyl-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-yl)-methyl-amino]propanenitrile hydrochloride Openeye Name: 3-[(7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-yl)-methyl-amino]propanenitrile hydrochloride CAS Name: 3-[(7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-yl)-methylamino]propanenitrile hydrochloride IUPAC Name: 3-[(7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-yl)-methylamino]propanenitrile hydrochloride Traditional Name: 3-[(7-chloro-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-yl)-methyl-amino]propionitrile hydrochloride Formula: C19H18Cl2N4O MolecularWeight: 389.27842

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCC#N)C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3.Cl

Isomeric SMILES

CN(CCC#N)C1=NC2=C(C=C(C=C2)Cl)C(=[N+](C1)[O-])C3=CC=CC=C3.Cl

InChI

InChI=1S/C19H17ClN4O.ClH/c1-23(11-5-10-21)18-13-24(25)19(14-6-3-2-4-7-14)16-12-15(20)8-9-17(16)22-18;/h2-4,6-9,12H,5,11,13H2,1H3;1H