N-(2,3-dimethyl-6-nitro-phenyl)-2-[4-(phenylmethyl)-1,4-diazepane-1,4-diium-1-yl]ethanamide

Systemtic Name: N-(2,3-dimethyl-6-nitro-phenyl)-2-[4-(phenylmethyl)-1,4-diazepane-1,4-diium-1-yl]ethanamide Openeye Name: 2-(4-benzyl-1,4-diazepane-1,4-diium-1-yl)-N-(2,3-dimethyl-6-nitro-phenyl)acetamide CAS Name: N-(2,3-dimethyl-6-nitrophenyl)-2-[4-(phenylmethyl)-1,4-diazepane-1,4-diium-1-yl]acetamide IUPAC Name: 2-(4-benzyl-1,4-diazepane-1,4-diium-1-yl)-N-(2,3-dimethyl-6-nitrophenyl)acetamide Traditional Name: 2-(4-benzyl-1,4-diazepane-1,4-diium-1-yl)-N-(2,3-dimethyl-6-nitro-phenyl)acetamide Formula: C22H30N4O3+2 MolecularWeight: 398.4986

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=O)C[NH+]2CCC[NH+](CC2)CC3=CC=CC=C3)C

Isomeric SMILES

CC1=C(C(=C(C=C1)[N+](=O)[O-])NC(=O)C[NH+]2CCC[NH+](CC2)CC3=CC=CC=C3)C

InChI

InChI=1S/C22H28N4O3/c1-17-9-10-20(26(28)29)22(18(17)2)23-21(27)16-25-12-6-11-24(13-14-25)15-19-7-4-3-5-8-19/h3-5,7-10H,6,11-16H2,1-2H3,(H,23,27)/p+2