4-methylbenzenesulfonate; 1-octadecoxy-3-pyridin-1-ium-1-yl-propan-2-ol

Systemtic Name: 4-methylbenzenesulfonate; 1-octadecoxy-3-pyridin-1-ium-1-yl-propan-2-ol Openeye Name: 4-methylbenzenesulfonate; 1-octadecoxy-3-pyridin-1-ium-1-yl-propan-2-ol CAS Name: 4-methylbenzenesulfonate; 1-octadecoxy-3-(1-pyridin-1-iumyl)-2-propanol IUPAC Name: 4-methylbenzenesulfonate; 1-octadecoxy-3-pyridin-1-ium-1-ylpropan-2-ol Traditional Name: 1-pyridin-1-ium-1-yl-3-stearyloxy-propan-2-ol tosylate Formula: C33H55NO5S MolecularWeight: 577.8585

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H48NO2.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-29-25-26(28)24-27-21-18-17-19-22-27;1-6-2-4-7(5-3-6)11(8,9)10/h17-19,21-22,26,28H,2-16,20,23-25H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1