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

Systemtic Name: 3,3-dimethyl-4-[[2-(2-methylpropylsulfonyl)-3-(phenylmethyl)imidazol-4-yl]methyl]piperazin-4-ium-2-one Openeye Name: 4-[(3-benzyl-2-isobutylsulfonyl-imidazol-4-yl)methyl]-3,3-dimethyl-piperazin-4-ium-2-one CAS Name: 3,3-dimethyl-4-[[2-(2-methylpropylsulfonyl)-3-(phenylmethyl)-4-imidazolyl]methyl]-2-piperazin-4-iumone IUPAC Name: 4-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]-3,3-dimethylpiperazin-4-ium-2-one Traditional Name: 4-[(3-benzyl-2-isobutylsulfonyl-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)CS(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2)C[NH+]3CCNC(=O)C3(C)C

Isomeric SMILES

CC(C)CS(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2)C[NH+]3CCNC(=O)C3(C)C

InChI

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