1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium

Systemtic Name: 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium Openeye Name: 1-[4-[(3S,5S)-3,5-dimethyl-1-piperidyl]-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium CAS Name: 1-[4-[(3S,5S)-3,5-dimethyl-1-piperidinyl]-3-nitrophenyl]sulfonyl-4-methylpiperazin-4-ium IUPAC Name: 1-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazin-4-ium Traditional Name: 1-[4-[(3S,5S)-3,5-dimethylpiperidino]-3-nitro-phenyl]sulfonyl-4-methyl-piperazin-4-ium Formula: C18H29N4O4S+ MolecularWeight: 397.51226

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-])C

Isomeric SMILES

C[C@H]1C[C@@H](CN(C1)C2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-])C

InChI

InChI=1S/C18H28N4O4S/c1-14-10-15(2)13-20(12-14)17-5-4-16(11-18(17)22(23)24)27(25,26)21-8-6-19(3)7-9-21/h4-5,11,14-15H,6-10,12-13H2,1-3H3/p+1/t14-,15-/m0/s1