2-(carboxymethyl)-2-[dimethyl(2-oxidanylhexadecan-4-yl)azaniumyl]-4-oxidanyl-pentanoate

Systemtic Name: 2-(carboxymethyl)-2-[dimethyl(2-oxidanylhexadecan-4-yl)azaniumyl]-4-oxidanyl-pentanoate Openeye Name: 2-(carboxymethyl)-4-hydroxy-2-[1-(2-hydroxypropyl)tridecyl-dimethyl-ammonio]pentanoate CAS Name: 2-(carboxymethyl)-4-hydroxy-2-[2-hydroxyhexadecan-4-yl(dimethyl)ammonio]pentanoate IUPAC Name: 2-(carboxymethyl)-4-hydroxy-2-[2-hydroxyhexadecan-4-yl(dimethyl)azaniumyl]pentanoate Traditional Name: 2-(carboxymethyl)-4-hydroxy-2-[1-(2-hydroxypropyl)tridecyl-dimethyl-ammonio]valerate Formula: C25H49NO6 MolecularWeight: 459.65966

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H49NO6/c1-6-7-8-9-10-11-12-13-14-15-16-22(17-20(2)27)26(4,5)25(24(31)32,18-21(3)28)19-23(29)30/h20-22,27-28H,6-19H2,1-5H3,(H-,29,30,31,32)