1-docosyl-4-methoxy-pyridin-1-ium; 4-methylbenzenesulfonate

Systemtic Name: 1-docosyl-4-methoxy-pyridin-1-ium; 4-methylbenzenesulfonate Openeye Name: 1-docosyl-4-methoxy-pyridin-1-ium; 4-methylbenzenesulfonate CAS Name: 1-docosyl-4-methoxypyridin-1-ium; 4-methylbenzenesulfonate IUPAC Name: 1-docosyl-4-methoxypyridin-1-ium; 4-methylbenzenesulfonate Traditional Name: 1-behenyl-4-methoxy-pyridin-1-ium tosylate Formula: C35H59NO4S MolecularWeight: 589.91226

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H52NO.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-26-23-28(30-2)24-27-29;1-6-2-4-7(5-3-6)11(8,9)10/h23-24,26-27H,3-22,25H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1