1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-phenyl]-4-(phenylmethyl)-1,4-diazepan-4-ium

Systemtic Name: 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitro-phenyl]-4-(phenylmethyl)-1,4-diazepan-4-ium Openeye Name: 1-benzyl-4-[4-[(4-methyl-1-piperidyl)sulfonyl]-2-nitro-phenyl]-1,4-diazepan-1-ium CAS Name: 1-[4-[(4-methyl-1-piperidinyl)sulfonyl]-2-nitrophenyl]-4-(phenylmethyl)-1,4-diazepan-4-ium IUPAC Name: 1-benzyl-4-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-1,4-diazepan-1-ium Traditional Name: 1-benzyl-4-[4-(4-methylpiperidino)sulfonyl-2-nitro-phenyl]-1,4-diazepan-1-ium Formula: C24H33N4O4S+ MolecularWeight: 473.60822

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCC[NH+](CC3)CC4=CC=CC=C4)[N+](=O)[O-]

Isomeric SMILES

CC1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CCC[NH+](CC3)CC4=CC=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C24H32N4O4S/c1-20-10-14-27(15-11-20)33(31,32)22-8-9-23(24(18-22)28(29)30)26-13-5-12-25(16-17-26)19-21-6-3-2-4-7-21/h2-4,6-9,18,20H,5,10-17,19H2,1H3/p+1