(3S)-4-[[2-ethylsulfonyl-3-(phenylmethyl)imidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-4-ium-2-one

Systemtic Name: (3S)-4-[[2-ethylsulfonyl-3-(phenylmethyl)imidazol-4-yl]methyl]-3-methyl-1-(2-methylpropyl)piperazin-4-ium-2-one Openeye Name: (3S)-4-[(3-benzyl-2-ethylsulfonyl-imidazol-4-yl)methyl]-1-isobutyl-3-methyl-piperazin-4-ium-2-one CAS Name: (3S)-4-[[2-ethylsulfonyl-3-(phenylmethyl)-4-imidazolyl]methyl]-3-methyl-1-(2-methylpropyl)-2-piperazin-4-iumone IUPAC Name: (3S)-4-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]-3-methyl-1-(2-methylpropyl)piperazin-4-ium-2-one Traditional Name: (3S)-4-[(3-benzyl-2-esyl-imidazol-4-yl)methyl]-1-isobutyl-3-methyl-piperazin-4-ium-2-one Formula: C22H33N4O3S+ MolecularWeight: 433.58742

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2)C[NH+]3CCN(C(=O)C3C)CC(C)C

Isomeric SMILES

CCS(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2)C[NH+]3CCN(C(=O)[C@@H]3C)CC(C)C

InChI

InChI=1S/C22H32N4O3S/c1-5-30(28,29)22-23-13-20(26(22)15-19-9-7-6-8-10-19)16-24-11-12-25(14-17(2)3)21(27)18(24)4/h6-10,13,17-18H,5,11-12,14-16H2,1-4H3/p+1/t18-/m0/s1