9-(2-methylbutyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride

Systemtic Name: 9-(2-methylbutyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride Openeye Name: 9-(2-methylbutyl)-3-methylene-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododecane hydrochloride CAS Name: 9-(2-methylbutyl)-3-methylene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride IUPAC Name: 9-(2-methylbutyl)-3-methylidene-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane hydrochloride Traditional Name: 9-(2-methylbutyl)-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:

CCC(C)CN1CCCN(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

CCC(C)CN1CCCN(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/c1-6-24(2)21-30-17-7-19-31(37(33,34)28-13-9-25(3)10-14-28)22-27(5)23-32(20-8-18-30)38(35,36)29-15-11-26(4)12-16-29;/h9-16,24H,5-8,17-23H2,1-4H3;1H