2-[dimethyl-(2-oxidanyl-1-sulfo-hexadecan-4-yl)azaniumyl]-2-methyl-propanoate

Systemtic Name: 2-[dimethyl-(2-oxidanyl-1-sulfo-hexadecan-4-yl)azaniumyl]-2-methyl-propanoate Openeye Name: 2-[1-(2-hydroxy-3-sulfo-propyl)tridecyl-dimethyl-ammonio]-2-methyl-propanoate CAS Name: 2-[(2-hydroxy-1-sulfohexadecan-4-yl)-dimethylammonio]-2-methylpropanoate IUPAC Name: 2-[(2-hydroxy-1-sulfohexadecan-4-yl)-dimethylazaniumyl]-2-methylpropanoate Traditional Name: 2-[1-(2-hydroxy-3-sulfo-propyl)tridecyl-dimethyl-ammonio]-2-methyl-propionate Formula: C22H45NO6S MolecularWeight: 451.6608

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(CC(CS(=O)(=O)O)O)[N+](C)(C)C(C)(C)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCC(CC(CS(=O)(=O)O)O)[N+](C)(C)C(C)(C)C(=O)[O-]

InChI

InChI=1S/C22H45NO6S/c1-6-7-8-9-10-11-12-13-14-15-16-19(17-20(24)18-30(27,28)29)23(4,5)22(2,3)21(25)26/h19-20,24H,6-18H2,1-5H3,(H-,25,26,27,28,29)