N-[2-(azepan-1-ium-1-ylmethyl)-1-butyl-benzimidazol-5-yl]-3-nitro-benzamide

Systemtic Name: N-[2-(azepan-1-ium-1-ylmethyl)-1-butyl-benzimidazol-5-yl]-3-nitro-benzamide Openeye Name: N-[2-(azepan-1-ium-1-ylmethyl)-1-butyl-benzimidazol-5-yl]-3-nitro-benzamide CAS Name: N-[2-(1-azepan-1-iumylmethyl)-1-butyl-5-benzimidazolyl]-3-nitrobenzamide IUPAC Name: N-[2-(azepan-1-ium-1-ylmethyl)-1-butylbenzimidazol-5-yl]-3-nitrobenzamide Traditional Name: N-[2-(azepan-1-ium-1-ylmethyl)-1-butyl-benzimidazol-5-yl]-3-nitro-benzamide Formula: C25H32N5O3+ MolecularWeight: 450.55328

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])N=C1C[NH+]4CCCCCC4

Isomeric SMILES

CCCCN1C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])N=C1C[NH+]4CCCCCC4

InChI

InChI=1S/C25H31N5O3/c1-2-3-15-29-23-12-11-20(26-25(31)19-9-8-10-21(16-19)30(32)33)17-22(23)27-24(29)18-28-13-6-4-5-7-14-28/h8-12,16-17H,2-7,13-15,18H2,1H3,(H,26,31)/p+1