methyl sulfate; trimethyl-[[(E)-2-methyl-9,20-bis(oxidanyl)-20-oxidanylidene-icos-11-enoyl]amino]azanium

Systemtic Name: methyl sulfate; trimethyl-[[(E)-2-methyl-9,20-bis(oxidanyl)-20-oxidanylidene-icos-11-enoyl]amino]azanium Openeye Name: [[(E)-9,20-dihydroxy-2-methyl-20-oxo-icos-11-enoyl]amino]-trimethyl-ammonium; methyl sulfate CAS Name: [[(E)-9,20-dihydroxy-2-methyl-1,20-dioxoeicos-11-enyl]amino]-trimethylammonium; methyl sulfate IUPAC Name: [[(E)-9,20-dihydroxy-2-methyl-20-oxoicos-11-enoyl]amino]-trimethylazanium; methyl sulfate Traditional Name: [[(E)-9,20-dihydroxy-20-keto-2-methyl-eicos-11-enoyl]amino]-trimethyl-ammonium; methyl sulfate Formula: C25H50N2O8S MolecularWeight: 538.7381

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CCCCCCC(CC=CCCCCCCCC(=O)O)O)C(=O)N[N+](C)(C)C.COS(=O)(=O)[O-]

Isomeric SMILES

CC(CCCCCCC(C/C=C/CCCCCCCC(=O)O)O)C(=O)N[N+](C)(C)C.COS(=O)(=O)[O-]

InChI

InChI=1S/C24H46N2O4.CH4O4S/c1-21(24(30)25-26(2,3)4)17-13-11-12-15-19-22(27)18-14-9-7-5-6-8-10-16-20-23(28)29;1-5-6(2,3)4/h9,14,21-22,27H,5-8,10-13,15-20H2,1-4H3,(H-,25,28,29,30);1H3,(H,2,3,4)/b14-9+;