sodium 2-[3-(5-methoxy-7-oxidanylidene-octyl)sulfanylpropanoylamino]-2-methyl-propane-1-sulfonate

Systemtic Name: sodium 2-[3-(5-methoxy-7-oxidanylidene-octyl)sulfanylpropanoylamino]-2-methyl-propane-1-sulfonate Openeye Name: sodium 2-[3-(5-methoxy-7-oxo-octyl)sulfanylpropanoylamino]-2-methyl-propane-1-sulfonate CAS Name: sodium 2-[[3-[(5-methoxy-7-oxooctyl)thio]-1-oxopropyl]amino]-2-methyl-1-propanesulfonate IUPAC Name: sodium 2-[3-(5-methoxy-7-oxooctyl)sulfanylpropanoylamino]-2-methylpropane-1-sulfonate Traditional Name: sodium 2-[3-[(7-keto-5-methoxy-octyl)thio]propanoylamino]-2-methyl-propane-1-sulfonate Formula: C16H30NNaO6S2 MolecularWeight: 419.53227

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CC(CCCCSCCC(=O)NC(C)(C)CS(=O)(=O)[O-])OC.[Na+]

Isomeric SMILES

CC(=O)CC(CCCCSCCC(=O)NC(C)(C)CS(=O)(=O)[O-])OC.[Na+]

InChI

InChI=1S/C16H31NO6S2.Na/c1-13(18)11-14(23-4)7-5-6-9-24-10-8-15(19)17-16(2,3)12-25(20,21)22;/h14H,5-12H2,1-4H3,(H,17,19)(H,20,21,22);/q;+1/p-1