3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyridin-4-ylmethyl)-1,5,9-triazacyclododecane hydrochloride

Systemtic Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyridin-4-ylmethyl)-1,5,9-triazacyclododecane hydrochloride Openeye Name: 3-methylene-1,5-bis(p-tolylsulfonyl)-9-(4-pyridylmethyl)-1,5,9-triazacyclododecane hydrochloride CAS Name: 3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyridin-4-ylmethyl)-1,5,9-triazacyclododecane hydrochloride IUPAC Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-(pyridin-4-ylmethyl)-1,5,9-triazacyclododecane hydrochloride Traditional Name: 3-methylene-9-(4-pyridylmethyl)-1,5-ditosyl-1,5,9-triazacyclododecane hydrochloride Formula: C30H39ClN4O4S2 MolecularWeight: 619.23806

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=NC=C4.Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=NC=C4.Cl

InChI

InChI=1S/C30H38N4O4S2.ClH/c1-25-6-10-29(11-7-25)39(35,36)33-20-4-18-32(24-28-14-16-31-17-15-28)19-5-21-34(23-27(3)22-33)40(37,38)30-12-8-26(2)9-13-30;/h6-17H,3-5,18-24H2,1-2H3;1H