N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline

Systemtic Name: N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline Openeye Name: N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-aniline CAS Name: N-[2-[(3S,5S)-3,5-dimethyl-1-piperidin-1-iumyl]ethyl]-4-[(4-methyl-1-piperazin-4-iumyl)sulfonyl]-2-nitroaniline IUPAC Name: N-[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethyl]-4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitroaniline Traditional Name: 2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethyl-[4-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-nitro-phenyl]amine Formula: C20H35N5O4S+2 MolecularWeight: 441.588

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C[NH+](C1)CCNC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-])C

Isomeric SMILES

C[C@H]1C[C@@H](C[NH+](C1)CCNC2=C(C=C(C=C2)S(=O)(=O)N3CC[NH+](CC3)C)[N+](=O)[O-])C

InChI

InChI=1S/C20H33N5O4S/c1-16-12-17(2)15-23(14-16)7-6-21-19-5-4-18(13-20(19)25(26)27)30(28,29)24-10-8-22(3)9-11-24/h4-5,13,16-17,21H,6-12,14-15H2,1-3H3/p+2/t16-,17-/m0/s1