3-methylidene-1,5-bis(methylsulfonyl)-9-(phenylmethyl)-1,5,9-triazacyclododecane hydrochloride

Systemtic Name: 3-methylidene-1,5-bis(methylsulfonyl)-9-(phenylmethyl)-1,5,9-triazacyclododecane hydrochloride Openeye Name: 9-benzyl-3-methylene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane hydrochloride CAS Name: 3-methylene-1,5-bis(methylsulfonyl)-9-(phenylmethyl)-1,5,9-triazacyclododecane hydrochloride IUPAC Name: 9-benzyl-3-methylidene-1,5-bis(methylsulfonyl)-1,5,9-triazacyclododecane hydrochloride Traditional Name: 9-benzyl-1,5-dimesyl-3-methylene-1,5,9-triazacyclododecane hydrochloride Formula: C19H32ClN3O4S2 MolecularWeight: 466.05808

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCCN(CCCN(CC(=C)C1)S(=O)(=O)C)CC2=CC=CC=C2.Cl

Isomeric SMILES

CS(=O)(=O)N1CCCN(CCCN(CC(=C)C1)S(=O)(=O)C)CC2=CC=CC=C2.Cl

InChI

InChI=1S/C19H31N3O4S2.ClH/c1-18-15-21(27(2,23)24)13-7-11-20(17-19-9-5-4-6-10-19)12-8-14-22(16-18)28(3,25)26;/h4-6,9-10H,1,7-8,11-17H2,2-3H3;1H