4-methylbenzenesulfonic acid; 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine

Systemtic Name: 4-methylbenzenesulfonic acid; 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine Openeye Name: 4-methylbenzenesulfonic acid; 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine CAS Name: 4-methylbenzenesulfonic acid; 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine IUPAC Name: 4-methylbenzenesulfonic acid; 1-[(2,3,4-trimethoxyphenyl)methyl]piperazine Traditional Name: tosylic acid; 1-(2,3,4-trimethoxybenzyl)piperazine Formula: C21H30N2O6S MolecularWeight: 438.5377

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC

InChI

InChI=1S/C14H22N2O3.C7H8O3S/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,15H,6-10H2,1-3H3;2-5H,1H3,(H,8,9,10)