4-methylbenzenesulfonic acid; 2-methyl-4-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]but-3-yn-2-ol

Systemtic Name: 4-methylbenzenesulfonic acid; 2-methyl-4-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]but-3-yn-2-ol Openeye Name: 4-methylbenzenesulfonic acid; 2-methyl-4-[8-(4-methylpiperazin-1-yl)-2-naphthyl]but-3-yn-2-ol CAS Name: 4-methylbenzenesulfonic acid; 2-methyl-4-[8-(4-methyl-1-piperazinyl)-2-naphthalenyl]-3-butyn-2-ol IUPAC Name: 4-methylbenzenesulfonic acid; 2-methyl-4-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]but-3-yn-2-ol Traditional Name: 2-methyl-4-[8-(4-methylpiperazino)-2-naphthyl]but-3-yn-2-ol; tosylic acid Formula: C27H32N2O4S MolecularWeight: 480.61898

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C#CC1=CC2=C(C=CC=C2N3CCN(CC3)C)C=C1)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC(C)(C#CC1=CC2=C(C=CC=C2N3CCN(CC3)C)C=C1)O

InChI

InChI=1S/C20H24N2O.C7H8O3S/c1-20(2,23)10-9-16-7-8-17-5-4-6-19(18(17)15-16)22-13-11-21(3)12-14-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-8,15,23H,11-14H2,1-3H3;2-5H,1H3,(H,8,9,10)