benzene-1,3-dicarboxylate; [[(E)-docos-13-enoyl]amino]-dimethyl-propyl-azanium

Systemtic Name: benzene-1,3-dicarboxylate; [[(E)-docos-13-enoyl]amino]-dimethyl-propyl-azanium Openeye Name: benzene-1,3-dicarboxylate; [[(E)-docos-13-enoyl]amino]-dimethyl-propyl-ammonium CAS Name: benzene-1,3-dicarboxylate; dimethyl-[[(E)-1-oxodocos-13-enyl]amino]-propylammonium IUPAC Name: benzene-1,3-dicarboxylate; [[(E)-docos-13-enoyl]amino]-dimethyl-propylazanium Traditional Name: [[(E)-docos-13-enoyl]amino]-dimethyl-propyl-ammonium; isophthalate Formula: C62H114N4O6 MolecularWeight: 1011.59176

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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.C1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-]

Isomeric SMILES

CCCCCCCC/C=C/CCCCCCCCCCCC(=O)N[N+](CCC)(C)C.CCCCCCCC/C=C/CCCCCCCCCCCC(=O)N[N+](CCC)(C)C.C1=CC(=CC(=C1)C(=O)[O-])C(=O)[O-]

InChI

InChI=1S/2C27H54N2O.C8H6O4/c2*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;9-7(10)5-2-1-3-6(4-5)8(11)12/h2*13-14H,5-12,15-26H2,1-4H3;1-4H,(H,9,10)(H,11,12)/b2*14-13+;