2-[1-[[(E)-docos-13-enoyl]amino]butyl-dimethyl-azaniumyl]-2-methyl-propanoate

Systemtic Name: 2-[1-[[(E)-docos-13-enoyl]amino]butyl-dimethyl-azaniumyl]-2-methyl-propanoate Openeye Name: 2-[1-[[(E)-docos-13-enoyl]amino]butyl-dimethyl-ammonio]-2-methyl-propanoate CAS Name: 2-[dimethyl-[1-[[(E)-1-oxodocos-13-enyl]amino]butyl]ammonio]-2-methylpropanoate IUPAC Name: 2-[1-[[(E)-docos-13-enoyl]amino]butyl-dimethylazaniumyl]-2-methylpropanoate Traditional Name: 2-[1-[[(E)-docos-13-enoyl]amino]butyl-dimethyl-ammonio]-2-methyl-propionate Formula: C32H62N2O3 MolecularWeight: 522.84628

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C32H62N2O3/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30(35)33-29(27-8-2)34(5,6)32(3,4)31(36)37/h15-16,29H,7-14,17-28H2,1-6H3,(H-,33,35,36,37)/b16-15+