(2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-pyridin-1-ium-1-ylhexanoate; 4-methylbenzenesulfonate

Systemtic Name: (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-pyridin-1-ium-1-ylhexanoate; 4-methylbenzenesulfonate Openeye Name: (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-pyridin-1-ium-1-ylhexanoate; 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonate; 6-(1-pyridin-1-iumyl)hexanoic acid (2-heptadecyl-1,3-dioxolan-4-yl)methyl ester IUPAC Name: (2-heptadecyl-1,3-dioxolan-4-yl)methyl 6-pyridin-1-ium-1-ylhexanoate; 4-methylbenzenesulfonate Traditional Name: 6-pyridin-1-ium-1-ylhexanoic acid (2-heptadecyl-1,3-dioxolan-4-yl)methyl ester tosylate Formula: C39H63NO7S MolecularWeight: 689.98502

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CC=CC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC1OCC(O1)COC(=O)CCCCC[N+]2=CC=CC=C2.CC1=CC=C(C=C1)S(=O)(=O)[O-]

InChI

InChI=1S/C32H56NO4.C7H8O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-24-32-36-29-30(37-32)28-35-31(34)23-18-16-20-25-33-26-21-17-22-27-33;1-6-2-4-7(5-3-6)11(8,9)10/h17,21-22,26-27,30,32H,2-16,18-20,23-25,28-29H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1