[1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododec-3-yl]methanol

Systemtic Name: [1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododec-3-yl]methanol Openeye Name: [9-benzyl-1,5-bis(p-tolylsulfonyl)-1,5,9-triazacyclododec-3-yl]methanol CAS Name: [1,5-bis-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododec-3-yl]methanol IUPAC Name: [9-benzyl-1,5-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-3-yl]methanol Traditional Name: (9-benzyl-1,5-ditosyl-1,5,9-triazacyclododec-3-yl)methanol Formula: C31H41N3O5S2 MolecularWeight: 599.80434

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(C2)CO)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(C2)CO)S(=O)(=O)C3=CC=C(C=C3)C)CC4=CC=CC=C4

InChI

InChI=1S/C31H41N3O5S2/c1-26-10-14-30(15-11-26)40(36,37)33-20-6-18-32(22-28-8-4-3-5-9-28)19-7-21-34(24-29(23-33)25-35)41(38,39)31-16-12-27(2)13-17-31/h3-5,8-17,29,35H,6-7,18-25H2,1-2H3