N-(2-chloranyl-6-methyl-phenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide

Systemtic Name: N-(2-chloranyl-6-methyl-phenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Openeye Name: N-(2-chloro-6-methyl-phenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide CAS Name: N-(2-chloro-6-methylphenyl)-4-(3-nitro-2-pyridin-1-iumyl)-1,4-diazepane-1-carboxamide IUPAC Name: N-(2-chloro-6-methylphenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Traditional Name: N-(2-chloro-6-methyl-phenyl)-4-(3-nitropyridin-1-ium-2-yl)-1,4-diazepane-1-carboxamide Formula: C18H21ClN5O3+ MolecularWeight: 390.84404

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)Cl)NC(=O)N2CCCN(CC2)C3=C(C=CC=[NH+]3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C(=CC=C1)Cl)NC(=O)N2CCCN(CC2)C3=C(C=CC=[NH+]3)[N+](=O)[O-]

InChI

InChI=1S/C18H20ClN5O3/c1-13-5-2-6-14(19)16(13)21-18(25)23-10-4-9-22(11-12-23)17-15(24(26)27)7-3-8-20-17/h2-3,5-8H,4,9-12H2,1H3,(H,21,25)/p+1