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

Systemtic Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-pentyl-1,5,9-triazacyclododecane hydrochloride Openeye Name: 3-methylene-9-pentyl-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane hydrochloride CAS Name: 3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-9-pentyl-1,5,9-triazacyclododecane hydrochloride IUPAC Name: 3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-9-pentyl-1,5,9-triazacyclododecane hydrochloride Traditional Name: 9-amyl-3-methylene-1,5-ditosyl-1,5,9-triazacyclododecane hydrochloride Formula: C29H44ClN3O4S2 MolecularWeight: 598.26036

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN1CCCN(CC(=C)CN(CCC1)S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C.Cl

Isomeric SMILES

CCCCCN1CCCN(CC(=C)CN(CCC1)S(=O)(=O)C2=CC=C(C=C2)C)S(=O)(=O)C3=CC=C(C=C3)C.Cl

InChI

InChI=1S/C29H43N3O4S2.ClH/c1-5-6-7-18-30-19-8-21-31(37(33,34)28-14-10-25(2)11-15-28)23-27(4)24-32(22-9-20-30)38(35,36)29-16-12-26(3)13-17-29;/h10-17H,4-9,18-24H2,1-3H3;1H