4-methylbenzenesulfonic acid; (4-methylpiperazin-1-yl)-[4-(phenylmethyl)piperidin-4-yl]methanone

Systemtic Name: 4-methylbenzenesulfonic acid; (4-methylpiperazin-1-yl)-[4-(phenylmethyl)piperidin-4-yl]methanone Openeye Name: (4-benzyl-4-piperidyl)-(4-methylpiperazin-1-yl)methanone; 4-methylbenzenesulfonic acid CAS Name: 4-methylbenzenesulfonic acid; (4-methyl-1-piperazinyl)-[4-(phenylmethyl)-4-piperidinyl]methanone IUPAC Name: (4-benzylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone; 4-methylbenzenesulfonic acid Traditional Name: (4-benzyl-4-piperidyl)-(4-methylpiperazino)methanone; tosylic acid Formula: C25H35N3O4S MolecularWeight: 473.6281

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCN(CC1)C(=O)C2(CCNCC2)CC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CN1CCN(CC1)C(=O)C2(CCNCC2)CC3=CC=CC=C3

InChI

InChI=1S/C18H27N3O.C7H8O3S/c1-20-11-13-21(14-12-20)17(22)18(7-9-19-10-8-18)15-16-5-3-2-4-6-16;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,19H,7-15H2,1H3;2-5H,1H3,(H,8,9,10)