3-nitro-4-[[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]methyl]benzamide

Systemtic Name: 3-nitro-4-[[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]methyl]benzamide Openeye Name: 4-[(4-benzyl-1,4-diazepan-4-ium-1-yl)methyl]-3-nitro-benzamide CAS Name: 3-nitro-4-[[4-(phenylmethyl)-1,4-diazepan-4-ium-1-yl]methyl]benzamide IUPAC Name: 4-[(4-benzyl-1,4-diazepan-4-ium-1-yl)methyl]-3-nitrobenzamide Traditional Name: 4-[(4-benzyl-1,4-diazepan-4-ium-1-yl)methyl]-3-nitro-benzamide Formula: C20H25N4O3+ MolecularWeight: 369.4375

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)CC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

C1C[NH+](CCN(C1)CC2=C(C=C(C=C2)C(=O)N)[N+](=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C20H24N4O3/c21-20(25)17-7-8-18(19(13-17)24(26)27)15-23-10-4-9-22(11-12-23)14-16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14-15H2,(H2,21,25)/p+1