sodium; 4,5-dihydro-1H-imidazol-1-ium; (E)-2-ethyl-2,3-bis(oxidanyl)henicos-12-enoic acid

Systemtic Name: sodium; 4,5-dihydro-1H-imidazol-1-ium; (E)-2-ethyl-2,3-bis(oxidanyl)henicos-12-enoic acid Openeye Name: sodium; 4,5-dihydro-1H-imidazol-1-ium; (E)-2-ethyl-2,3-dihydroxy-henicos-12-enoic acid CAS Name: sodium; 4,5-dihydro-1H-imidazol-1-ium; (E)-2-ethyl-2,3-dihydroxy-12-heneicosenoic acid IUPAC Name: sodium; 4,5-dihydro-1H-imidazol-1-ium; (E)-2-ethyl-2,3-dihydroxyhenicos-12-enoic acid Traditional Name: sodium; (E)-2-ethyl-2,3-dihydroxy-heneicos-12-enoic acid; 2-imidazolin-1-ium Formula: C26H51N2NaO4+2 MolecularWeight: 478.68391

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCCC(C(CC)(C(=O)O)O)O.C1CN=C[NH2+]1.[Na+]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCCC(C(CC)(C(=O)O)O)O.C1CN=C[NH2+]1.[Na+]

InChI

InChI=1S/C23H44O4.C3H6N2.Na/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(24)23(27,4-2)22(25)26;1-2-5-3-4-1;/h11-12,21,24,27H,3-10,13-20H2,1-2H3,(H,25,26);3H,1-2H2,(H,4,5);/q;;+1/p+1/b12-11+;;