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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CCC(C)C)[N+](=O)[O-]

Isomeric SMILES

CC1CCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CCC(C)C)[N+](=O)[O-]

InChI

InChI=1S/C21H34N4O4S/c1-17(2)6-9-22-12-14-23(15-13-22)20-5-4-19(16-21(20)25(26)27)30(28,29)24-10-7-18(3)8-11-24/h4-5,16-18H,6-15H2,1-3H3/p+1