4-methylbenzenesulfonic acid; methyl-tris[[(E)-octadec-9-enoyl]oxymethyl]azanium

Systemtic Name: 4-methylbenzenesulfonic acid; methyl-tris[[(E)-octadec-9-enoyl]oxymethyl]azanium Openeye Name: 4-methylbenzenesulfonic acid; methyl-tris[[(E)-octadec-9-enoyl]oxymethyl]ammonium CAS Name: 4-methylbenzenesulfonic acid; methyl-tris[[(E)-1-oxooctadec-9-enoxy]methyl]ammonium IUPAC Name: 4-methylbenzenesulfonic acid; methyl-tris[[(E)-octadec-9-enoyl]oxymethyl]azanium Traditional Name: methyl-tris[[(E)-octadec-9-enoyl]oxymethyl]ammonium; tosylic acid Formula: C65H116NO9S+ MolecularWeight: 1087.68284

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC(=O)OC[N+](C)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCC(=O)OC[N+](COC(=O)CCCCCCC/C=C/CCCCCCCC)(COC(=O)CCCCCCC/C=C/CCCCCCCC)C.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C58H108NO6.C7H8O3S/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-56(60)63-53-59(4,54-64-57(61)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)55-65-58(62)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;1-6-2-4-7(5-3-6)11(8,9)10/h26-31H,5-25,32-55H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/b29-26+,30-27+,31-28+;