2-[2-(azepan-1-ium-1-yl)ethanoylamino]-N-(3-methoxyphenyl)-5-nitro-benzamide

Systemtic Name: 2-[2-(azepan-1-ium-1-yl)ethanoylamino]-N-(3-methoxyphenyl)-5-nitro-benzamide Openeye Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N-(3-methoxyphenyl)-5-nitro-benzamide CAS Name: 2-[[2-(1-azepan-1-iumyl)-1-oxoethyl]amino]-N-(3-methoxyphenyl)-5-nitrobenzamide IUPAC Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N-(3-methoxyphenyl)-5-nitrobenzamide Traditional Name: 2-[[2-(azepan-1-ium-1-yl)acetyl]amino]-N-(3-methoxyphenyl)-5-nitro-benzamide Formula: C22H27N4O5+ MolecularWeight: 427.47358

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)C[NH+]3CCCCCC3

Isomeric SMILES

COC1=CC=CC(=C1)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])NC(=O)C[NH+]3CCCCCC3

InChI

InChI=1S/C22H26N4O5/c1-31-18-8-6-7-16(13-18)23-22(28)19-14-17(26(29)30)9-10-20(19)24-21(27)15-25-11-4-2-3-5-12-25/h6-10,13-14H,2-5,11-12,15H2,1H3,(H,23,28)(H,24,27)/p+1