[[(E)-docos-13-enoyl]amino]-dimethyl-propyl-azanium; 2-oxidanylpropane-1,2,3-tricarboxylate

Systemtic Name: [[(E)-docos-13-enoyl]amino]-dimethyl-propyl-azanium; 2-oxidanylpropane-1,2,3-tricarboxylate Openeye Name: [[(E)-docos-13-enoyl]amino]-dimethyl-propyl-ammonium citrate CAS Name: dimethyl-[[(E)-1-oxodocos-13-enyl]amino]-propylammonium; 2-hydroxypropane-1,2,3-tricarboxylate IUPAC Name: [[(E)-docos-13-enoyl]amino]-dimethyl-propylazanium; 2-hydroxypropane-1,2,3-tricarboxylate Traditional Name: [[(E)-docos-13-enoyl]amino]-dimethyl-propyl-ammonium citrate Formula: C87H170N6O10 MolecularWeight: 1460.3149

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCCCCCC(=O)N[N+](CCC)(C)C.CCCCCCCC/C=C/CCCCCCCCCCCC(=O)N[N+](CCC)(C)C.CCCCCCCC/C=C/CCCCCCCCCCCC(=O)N[N+](CCC)(C)C.C(C(O)(C(=O)[O-])CC(=O)[O-])C(=O)[O-]

InChI

InChI=1S/3C27H54N2O.C6H8O7/c3*1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(30)28-29(3,4)26-6-2;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*13-14H,5-12,15-26H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b3*14-13+;