(phenylmethyl) 1-aza-4,7,10-triazoniacyclododecane-1-carboxylate trichloride

Systemtic Name: (phenylmethyl) 1-aza-4,7,10-triazoniacyclododecane-1-carboxylate trichloride Openeye Name: benzyl 1-aza-4,7,10-triazoniacyclododecane-1-carboxylate trichloride CAS Name: 1-aza-4,7,10-triazoniacyclododecane-1-carboxylic acid (phenylmethyl) ester trichloride IUPAC Name: benzyl 1-aza-4,7,10-triazoniacyclododecane-1-carboxylate trichloride Traditional Name: 1-aza-4,7,10-triazoniacyclododecane-1-carboxylic acid benzyl ester trichloride Formula: C16H29Cl3N4O2 MolecularWeight: 415.78606

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH2+]CCN(CC[NH2+]CC[NH2+]1)C(=O)OCC2=CC=CC=C2.[Cl-].[Cl-].[Cl-]

Isomeric SMILES

C1C[NH2+]CCN(CC[NH2+]CC[NH2+]1)C(=O)OCC2=CC=CC=C2.[Cl-].[Cl-].[Cl-]

InChI

InChI=1S/C16H26N4O2.3ClH/c21-16(22-14-15-4-2-1-3-5-15)20-12-10-18-8-6-17-7-9-19-11-13-20;;;/h1-5,17-19H,6-14H2;3*1H