(3S)-1-[[2-(2-methylpropylsulfonyl)-3-(phenylmethyl)imidazol-4-yl]methyl]piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-1-[[2-(2-methylpropylsulfonyl)-3-(phenylmethyl)imidazol-4-yl]methyl]piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-[(3-benzyl-2-isobutylsulfonyl-imidazol-4-yl)methyl]piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-[[2-(2-methylpropylsulfonyl)-3-(phenylmethyl)-4-imidazolyl]methyl]-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-1-[[3-benzyl-2-(2-methylpropylsulfonyl)imidazol-4-yl]methyl]piperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-[(3-benzyl-2-isobutylsulfonyl-imidazol-4-yl)methyl]piperidin-1-ium-3-carboxamide 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+]3CCCC(C3)C(=O)N

Isomeric SMILES

CC(C)CS(=O)(=O)C1=NC=C(N1CC2=CC=CC=C2)C[NH+]3CCC[C@@H](C3)C(=O)N

InChI

InChI=1S/C21H30N4O3S/c1-16(2)15-29(27,28)21-23-11-19(25(21)12-17-7-4-3-5-8-17)14-24-10-6-9-18(13-24)20(22)26/h3-5,7-8,11,16,18H,6,9-10,12-15H2,1-2H3,(H2,22,26)/p+1/t18-/m0/s1