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

Systemtic Name: [4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-3-nitro-phenyl]-morpholin-4-yl-methanone Openeye Name: [4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-3-nitro-phenyl]-morpholino-methanone CAS Name: [4-[[(2R)-2-(1-azepan-1-iumyl)-3-methylbutyl]amino]-3-nitrophenyl]-(4-morpholinyl)methanone IUPAC Name: [4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methylbutyl]amino]-3-nitrophenyl]-morpholin-4-ylmethanone Traditional Name: [4-[[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]amino]-3-nitro-phenyl]-morpholino-methanone Formula: C22H35N4O4+ MolecularWeight: 419.5377

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CNC1=C(C=C(C=C1)C(=O)N2CCOCC2)[N+](=O)[O-])[NH+]3CCCCCC3

Isomeric SMILES

CC(C)[C@H](CNC1=C(C=C(C=C1)C(=O)N2CCOCC2)[N+](=O)[O-])[NH+]3CCCCCC3

InChI

InChI=1S/C22H34N4O4/c1-17(2)21(24-9-5-3-4-6-10-24)16-23-19-8-7-18(15-20(19)26(28)29)22(27)25-11-13-30-14-12-25/h7-8,15,17,21,23H,3-6,9-14,16H2,1-2H3/p+1/t21-/m0/s1