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

Systemtic Name: N-[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]-4-methylsulfonyl-2-nitro-aniline Openeye Name: N-[(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]-4-methylsulfonyl-2-nitro-aniline CAS Name: N-[(2R)-2-(1-azepan-1-iumyl)-3-methylbutyl]-4-methylsulfonyl-2-nitroaniline IUPAC Name: N-[(2R)-2-(azepan-1-ium-1-yl)-3-methylbutyl]-4-methylsulfonyl-2-nitroaniline Traditional Name: [(2R)-2-(azepan-1-ium-1-yl)-3-methyl-butyl]-(4-mesyl-2-nitro-phenyl)amine Formula: C18H30N3O4S+ MolecularWeight: 384.5135

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H29N3O4S/c1-14(2)18(20-10-6-4-5-7-11-20)13-19-16-9-8-15(26(3,24)25)12-17(16)21(22)23/h8-9,12,14,18-19H,4-7,10-11,13H2,1-3H3/p+1/t18-/m0/s1