3-methylidene-5-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecane-1-carbaldehyde

Systemtic Name: 3-methylidene-5-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecane-1-carbaldehyde Openeye Name: 9-benzyl-3-methylene-5-(p-tolylsulfonyl)-1,5,9-triazacyclododecane-1-carbaldehyde CAS Name: 3-methylene-5-(4-methylphenyl)sulfonyl-9-(phenylmethyl)-1,5,9-triazacyclododecane-1-carboxaldehyde IUPAC Name: 9-benzyl-3-methylidene-5-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododecane-1-carbaldehyde Traditional Name: 9-benzyl-3-methylene-5-tosyl-1,5,9-triazacyclododecane-1-carbaldehyde Formula: C25H33N3O3S MolecularWeight: 455.61282

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)C=O)CC3=CC=CC=C3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCCN(CC(=C)C2)C=O)CC3=CC=CC=C3

InChI

InChI=1S/C25H33N3O3S/c1-22-10-12-25(13-11-22)32(30,31)28-17-7-15-26(20-24-8-4-3-5-9-24)14-6-16-27(21-29)18-23(2)19-28/h3-5,8-13,21H,2,6-7,14-20H2,1H3