3-azanylpropyl-[(Z)-octadec-9-enyl]azanium; 2-[2,4,5-tris(chloranyl)phenoxy]ethanoate

Systemtic Name: 3-azanylpropyl-[(Z)-octadec-9-enyl]azanium; 2-[2,4,5-tris(chloranyl)phenoxy]ethanoate Openeye Name: 3-aminopropyl-[(Z)-octadec-9-enyl]ammonium; 2-(2,4,5-trichlorophenoxy)acetate CAS Name: 3-aminopropyl-[(Z)-octadec-9-enyl]ammonium; 2-(2,4,5-trichlorophenoxy)acetate IUPAC Name: 3-aminopropyl-[(Z)-octadec-9-enyl]azanium; 2-(2,4,5-trichlorophenoxy)acetate Traditional Name: 3-aminopropyl-[(Z)-octadec-9-enyl]ammonium; 2-(2,4,5-trichlorophenoxy)acetate Formula: C29H49Cl3N2O3 MolecularWeight: 580.06996

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC=CCCCCCCCC[NH2+]CCCN.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]

Isomeric SMILES

CCCCCCCC/C=C\CCCCCCCC[NH2+]CCCN.C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]

InChI

InChI=1S/C21H44N2.C8H5Cl3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-21-18-19-22;9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h9-10,23H,2-8,11-22H2,1H3;1-2H,3H2,(H,12,13)/b10-9-;