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

Systemtic Name: N-(4-chloranyl-2-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-(4-chloro-2-nitro-phenyl)acetamide CAS Name: N-(4-chloro-2-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-(4-chloro-2-nitrophenyl)acetamide Traditional Name: 2-(4-benzyl-1,4-diazepane-1,4-diium-1-yl)-N-(4-chloro-2-nitro-phenyl)acetamide Formula: C20H25ClN4O3+2 MolecularWeight: 404.8905

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CC[NH+](C1)CC(=O)NC2=C(C=C(C=C2)Cl)[N+](=O)[O-])CC3=CC=CC=C3

Isomeric SMILES

C1C[NH+](CC[NH+](C1)CC(=O)NC2=C(C=C(C=C2)Cl)[N+](=O)[O-])CC3=CC=CC=C3

InChI

InChI=1S/C20H23ClN4O3/c21-17-7-8-18(19(13-17)25(27)28)22-20(26)15-24-10-4-9-23(11-12-24)14-16-5-2-1-3-6-16/h1-3,5-8,13H,4,9-12,14-15H2,(H,22,26)/p+2