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

Systemtic Name: 1-(3-methylbutyl)-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitro-phenyl]piperazin-1-ium Openeye Name: 1-isopentyl-4-[4-[[(3S)-3-methyl-1-piperidyl]sulfonyl]-2-nitro-phenyl]piperazin-1-ium CAS Name: 1-(3-methylbutyl)-4-[4-[[(3S)-3-methyl-1-piperidinyl]sulfonyl]-2-nitrophenyl]piperazin-1-ium IUPAC Name: 1-(3-methylbutyl)-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonyl-2-nitrophenyl]piperazin-1-ium Traditional Name: 1-isoamyl-4-[4-[(3S)-3-methylpiperidino]sulfonyl-2-nitro-phenyl]piperazin-1-ium Formula: C21H35N4O4S+ MolecularWeight: 439.592

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H34N4O4S/c1-17(2)8-10-22-11-13-23(14-12-22)20-7-6-19(15-21(20)25(26)27)30(28,29)24-9-4-5-18(3)16-24/h6-7,15,17-18H,4-5,8-14,16H2,1-3H3/p+1/t18-/m0/s1