N-(4-methyl-3-nitro-phenyl)-2-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]ethanamide

Systemtic Name: N-(4-methyl-3-nitro-phenyl)-2-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]ethanamide Openeye Name: 2-(4-benzyl-1,4-diazepan-4-ium-1-yl)-N-(4-methyl-3-nitro-phenyl)acetamide CAS Name: N-(4-methyl-3-nitrophenyl)-2-[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]acetamide IUPAC Name: 2-(4-benzyl-1,4-diazepan-4-ium-1-yl)-N-(4-methyl-3-nitrophenyl)acetamide Traditional Name: 2-(4-benzyl-1,4-diazepan-4-ium-1-yl)-N-(4-methyl-3-nitro-phenyl)acetamide Formula: C21H27N4O3+ MolecularWeight: 383.46408

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)CN2CCC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)CN2CCC[NH+](CC2)CC3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O3/c1-17-8-9-19(14-20(17)25(27)28)22-21(26)16-24-11-5-10-23(12-13-24)15-18-6-3-2-4-7-18/h2-4,6-9,14H,5,10-13,15-16H2,1H3,(H,22,26)/p+1