4-(azepan-1-ylsulfonyl)-N-[(2R)-3-methyl-2-morpholin-4-ium-4-yl-butyl]-2-nitro-aniline

Systemtic Name: 4-(azepan-1-ylsulfonyl)-N-[(2R)-3-methyl-2-morpholin-4-ium-4-yl-butyl]-2-nitro-aniline Openeye Name: 4-(azepan-1-ylsulfonyl)-N-[(2R)-3-methyl-2-morpholin-4-ium-4-yl-butyl]-2-nitro-aniline CAS Name: 4-(1-azepanylsulfonyl)-N-[(2R)-3-methyl-2-(4-morpholin-4-iumyl)butyl]-2-nitroaniline IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-[(2R)-3-methyl-2-morpholin-4-ium-4-ylbutyl]-2-nitroaniline Traditional Name: [4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-[(2R)-3-methyl-2-morpholin-4-ium-4-yl-butyl]amine Formula: C21H35N4O5S+ MolecularWeight: 455.5914

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CNC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)[N+](=O)[O-])[NH+]3CCOCC3

Isomeric SMILES

CC(C)[C@H](CNC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)[N+](=O)[O-])[NH+]3CCOCC3

InChI

InChI=1S/C21H34N4O5S/c1-17(2)21(23-11-13-30-14-12-23)16-22-19-8-7-18(15-20(19)25(26)27)31(28,29)24-9-5-3-4-6-10-24/h7-8,15,17,21-22H,3-6,9-14,16H2,1-2H3/p+1/t21-/m0/s1