1-hexadecyl-4,5-bis(hydroxymethyl)-2-methyl-pyridin-1-ium-3-ol; 4-methylbenzenesulfonate

Systemtic Name: 1-hexadecyl-4,5-bis(hydroxymethyl)-2-methyl-pyridin-1-ium-3-ol; 4-methylbenzenesulfonate Openeye Name: 1-hexadecyl-4,5-bis(hydroxymethyl)-2-methyl-pyridin-1-ium-3-ol; 4-methylbenzenesulfonate CAS Name: 1-hexadecyl-4,5-bis(hydroxymethyl)-2-methyl-3-pyridin-1-iumol; 4-methylbenzenesulfonate IUPAC Name: 1-hexadecyl-4,5-bis(hydroxymethyl)-2-methylpyridin-1-ium-3-ol; 4-methylbenzenesulfonate Traditional Name: 1-cetyl-2-methyl-4,5-dimethylol-pyridin-1-ium-3-ol tosylate Formula: C31H51NO6S MolecularWeight: 565.80474

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC[N+]1=C(C(=C(C(=C1)CO)CO)O)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCC[N+]1=C(C(=C(C(=C1)CO)CO)O)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C24H43NO3.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-22(19-26)23(20-27)24(28)21(25)2;1-6-2-4-7(5-3-6)11(8,9)10/h18,26-27H,3-17,19-20H2,1-2H3;2-5H,1H3,(H,8,9,10)