1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]-4-(pyridin-3-ylmethyl)piperazin-4-ium

Systemtic Name: 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]-4-(pyridin-3-ylmethyl)piperazin-4-ium Openeye Name: 1-[4-[[(3S)-3-methyl-1-piperidyl]sulfonyl]-2-nitro-phenyl]-4-(3-pyridylmethyl)piperazin-4-ium CAS Name: 1-[4-[[(3S)-3-methyl-1-piperidinyl]sulfonyl]-2-nitrophenyl]-4-(3-pyridinylmethyl)piperazin-4-ium IUPAC Name: 1-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-4-(pyridin-3-ylmethyl)piperazin-4-ium Traditional Name: 1-[4-[(3S)-3-methylpiperidino]sulfonyl-2-nitro-phenyl]-4-(3-pyridylmethyl)piperazin-4-ium Formula: C22H30N5O4S+ MolecularWeight: 460.5697

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CC4=CN=CC=C4)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CC4=CN=CC=C4)[N+](=O)[O-]

InChI

InChI=1S/C22H29N5O4S/c1-18-4-3-9-26(16-18)32(30,31)20-6-7-21(22(14-20)27(28)29)25-12-10-24(11-13-25)17-19-5-2-8-23-15-19/h2,5-8,14-15,18H,3-4,9-13,16-17H2,1H3/p+1/t18-/m0/s1