4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-3-nitro-benzamide

Systemtic Name: 4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-3-nitro-benzamide Openeye Name: 4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-3-nitro-benzamide CAS Name: 4-[[(2R)-2-(1-azepan-1-iumyl)-3-methylbutyl]amino]-3-nitrobenzamide IUPAC Name: 4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methylbutyl]amino]-3-nitrobenzamide Traditional Name: 4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-3-nitro-benzamide Formula: C18H29N4O3+ MolecularWeight: 349.44786

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CNC1=C(C=C(C=C1)C(=O)N)[N+](=O)[O-])[NH+]2CCCCCC2

Isomeric SMILES

CC(C)[C@H](CNC1=C(C=C(C=C1)C(=O)N)[N+](=O)[O-])[NH+]2CCCCCC2

InChI

InChI=1S/C18H28N4O3/c1-13(2)17(21-9-5-3-4-6-10-21)12-20-15-8-7-14(18(19)23)11-16(15)22(24)25/h7-8,11,13,17,20H,3-6,9-10,12H2,1-2H3,(H2,19,23)/p+1/t17-/m0/s1