2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate; (9E,12E)-octadeca-9,12-dienoic acid

Systemtic Name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate; (9E,12E)-octadeca-9,12-dienoic acid Openeye Name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate; (9E,12E)-octadeca-9,12-dienoic acid CAS Name: 2-[4-(2-hydroxyethyl)-1-piperazin-4-iumyl]ethanesulfonate; (9E,12E)-octadeca-9,12-dienoic acid IUPAC Name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate; (9E,12E)-octadeca-9,12-dienoic acid Traditional Name: 2-[4-(2-hydroxyethyl)piperazin-4-ium-1-yl]ethanesulfonate; (9E,12E)-octadeca-9,12-dienoic acid Formula: C26H50N2O6S MolecularWeight: 518.75

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC=CCC=CCCCCCCCC(=O)O.C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-]

Isomeric SMILES

CCCCC/C=C/C/C=C/CCCCCCCC(=O)O.C1CN(CC[NH+]1CCO)CCS(=O)(=O)[O-]

InChI

InChI=1S/C18H32O2.C8H18N2O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;11-7-5-9-1-3-10(4-2-9)6-8-15(12,13)14/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);11H,1-8H2,(H,12,13,14)/b7-6+,10-9+;