3,3-dimethyl-4-[[3-(2-methylpropyl)-2-(phenylmethyl)sulfonyl-imidazol-4-yl]methyl]piperazin-4-ium-2-one

Systemtic Name: 3,3-dimethyl-4-[[3-(2-methylpropyl)-2-(phenylmethyl)sulfonyl-imidazol-4-yl]methyl]piperazin-4-ium-2-one Openeye Name: 4-[(2-benzylsulfonyl-3-isobutyl-imidazol-4-yl)methyl]-3,3-dimethyl-piperazin-4-ium-2-one CAS Name: 3,3-dimethyl-4-[[3-(2-methylpropyl)-2-(phenylmethyl)sulfonyl-4-imidazolyl]methyl]-2-piperazin-4-iumone IUPAC Name: 4-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-4-ium-2-one Traditional Name: 4-[(2-benzylsulfonyl-3-isobutyl-imidazol-4-yl)methyl]-3,3-dimethyl-piperazin-4-ium-2-one Formula: C21H31N4O3S+ MolecularWeight: 419.56084

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=CN=C1S(=O)(=O)CC2=CC=CC=C2)C[NH+]3CCNC(=O)C3(C)C

Isomeric SMILES

CC(C)CN1C(=CN=C1S(=O)(=O)CC2=CC=CC=C2)C[NH+]3CCNC(=O)C3(C)C

InChI

InChI=1S/C21H30N4O3S/c1-16(2)13-25-18(14-24-11-10-22-19(26)21(24,3)4)12-23-20(25)29(27,28)15-17-8-6-5-7-9-17/h5-9,12,16H,10-11,13-15H2,1-4H3,(H,22,26)/p+1