sodium; 4,5-dihydro-1H-imidazol-1-ium; 3-(hydroxymethyl)-3-oxidanyl-henicosanoic acid

Systemtic Name: sodium; 4,5-dihydro-1H-imidazol-1-ium; 3-(hydroxymethyl)-3-oxidanyl-henicosanoic acid Openeye Name: sodium; 4,5-dihydro-1H-imidazol-1-ium; 3-hydroxy-3-(hydroxymethyl)henicosanoic acid CAS Name: sodium; 4,5-dihydro-1H-imidazol-1-ium; 3-hydroxy-3-(hydroxymethyl)heneicosanoic acid IUPAC Name: sodium; 4,5-dihydro-1H-imidazol-1-ium; 3-hydroxy-3-(hydroxymethyl)henicosanoic acid Traditional Name: sodium; 3-hydroxy-3-methylol-heneicosanoic acid; 2-imidazolin-1-ium Formula: C25H51N2NaO4+2 MolecularWeight: 466.67321

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC(CC(=O)O)(CO)O.C1CN=C[NH2+]1.[Na+]

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC(CC(=O)O)(CO)O.C1CN=C[NH2+]1.[Na+]

InChI

InChI=1S/C22H44O4.C3H6N2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26,20-23)19-21(24)25;1-2-5-3-4-1;/h23,26H,2-20H2,1H3,(H,24,25);3H,1-2H2,(H,4,5);/q;;+1/p+1