2-[dimethyl-[1-(octadecanoylamino)ethyl]azaniumyl]-2-methyl-5-sulfo-pentanoate

Systemtic Name: 2-[dimethyl-[1-(octadecanoylamino)ethyl]azaniumyl]-2-methyl-5-sulfo-pentanoate Openeye Name: 2-[dimethyl-[1-(octadecanoylamino)ethyl]ammonio]-2-methyl-5-sulfo-pentanoate CAS Name: 2-[dimethyl-[1-(1-oxooctadecylamino)ethyl]ammonio]-2-methyl-5-sulfopentanoate IUPAC Name: 2-[dimethyl-[1-(octadecanoylamino)ethyl]azaniumyl]-2-methyl-5-sulfopentanoate Traditional Name: 2-[dimethyl(1-stearamidoethyl)ammonio]-2-methyl-5-sulfo-valerate Formula: C28H56N2O6S MolecularWeight: 548.81904

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC(C)[N+](C)(C)C(C)(CCCS(=O)(=O)O)C(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)NC(C)[N+](C)(C)C(C)(CCCS(=O)(=O)O)C(=O)[O-]

InChI

InChI=1S/C28H56N2O6S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(31)29-25(2)30(4,5)28(3,27(32)33)23-21-24-37(34,35)36/h25H,6-24H2,1-5H3,(H2-,29,31,32,33,34,35,36)