[12-oxidanyl-1-oxidanylidene-1-(2-oxidanylpropylamino)octadecan-3-yl] 4-methylbenzenesulfonate

Systemtic Name: [12-oxidanyl-1-oxidanylidene-1-(2-oxidanylpropylamino)octadecan-3-yl] 4-methylbenzenesulfonate Openeye Name: [10-hydroxy-1-[2-(2-hydroxypropylamino)-2-oxo-ethyl]hexadecyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [12-hydroxy-1-(2-hydroxypropylamino)-1-oxooctadecan-3-yl] ester IUPAC Name: [12-hydroxy-1-(2-hydroxypropylamino)-1-oxooctadecan-3-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [10-hydroxy-1-[2-(2-hydroxypropylamino)-2-keto-ethyl]hexadecyl] ester Formula: C28H49NO6S MolecularWeight: 527.75676

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(CCCCCCCCC(CC(=O)NCC(C)O)OS(=O)(=O)C1=CC=C(C=C1)C)O

Isomeric SMILES

CCCCCCC(CCCCCCCCC(CC(=O)NCC(C)O)OS(=O)(=O)C1=CC=C(C=C1)C)O

InChI

InChI=1S/C28H49NO6S/c1-4-5-6-11-14-25(31)15-12-9-7-8-10-13-16-26(21-28(32)29-22-24(3)30)35-36(33,34)27-19-17-23(2)18-20-27/h17-20,24-26,30-31H,4-16,21-22H2,1-3H3,(H,29,32)