1,3-bis(azepan-1-ium-1-yl)propan-2-yl hexadecanoate dichloride hydrate

Systemtic Name: 1,3-bis(azepan-1-ium-1-yl)propan-2-yl hexadecanoate dichloride hydrate Openeye Name: [2-(azepan-1-ium-1-yl)-1-(azepan-1-ium-1-ylmethyl)ethyl] hexadecanoate dichloride hydrate CAS Name: hexadecanoic acid 1,3-bis(1-azepan-1-iumyl)propan-2-yl ester dichloride hydrate IUPAC Name: 1,3-bis(azepan-1-ium-1-yl)propan-2-yl hexadecanoate dichloride hydrate Traditional Name: palmitic acid [2-(azepan-1-ium-1-yl)-1-(azepan-1-ium-1-ylmethyl)ethyl] ester dichloride hydrate Formula: C31H64Cl2N2O3 MolecularWeight: 583.75746

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)OC(C[NH+]1CCCCCC1)C[NH+]2CCCCCC2.O.[Cl-].[Cl-]

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)OC(C[NH+]1CCCCCC1)C[NH+]2CCCCCC2.O.[Cl-].[Cl-]

InChI

InChI=1S/C31H60N2O2.2ClH.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-23-31(34)35-30(28-32-24-19-14-15-20-25-32)29-33-26-21-16-17-22-27-33;;;/h30H,2-29H2,1H3;2*1H;1H2