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

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

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)S(=O)(=O)C3=CC=C(C=C3)C)CCC(C)C.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)CCC(C)C.Cl

InChI

InChI=1S/C29H43N3O4S2.ClH/c1-24(2)16-21-30-17-6-19-31(37(33,34)28-12-8-25(3)9-13-28)22-27(5)23-32(20-7-18-30)38(35,36)29-14-10-26(4)11-15-29;/h8-15,24H,5-7,16-23H2,1-4H3;1H