2-[4-carboxy-2,6-bis(oxidanyl)heptan-4-yl]-2-(trimethylazaniumyl)icosanoate

Systemtic Name: 2-[4-carboxy-2,6-bis(oxidanyl)heptan-4-yl]-2-(trimethylazaniumyl)icosanoate Openeye Name: 2-[1-carboxy-3-hydroxy-1-(2-hydroxypropyl)butyl]-2-(trimethylammonio)icosanoate CAS Name: 2-(4-carboxy-2,6-dihydroxyheptan-4-yl)-2-(trimethylammonio)eicosanoate IUPAC Name: 2-(4-carboxy-2,6-dihydroxyheptan-4-yl)-2-(trimethylazaniumyl)icosanoate Traditional Name: 2-[1-carboxy-3-hydroxy-1-(2-hydroxypropyl)butyl]-2-(trimethylammonio)arachidate Formula: C31H61NO6 MolecularWeight: 543.81914

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C31H61NO6/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31(29(37)38,32(4,5)6)30(28(35)36,24-26(2)33)25-27(3)34/h26-27,33-34H,7-25H2,1-6H3,(H-,35,36,37,38)