3-methylidene-9-(phenylmethyl)-1,5-bis(phenylsulfonyl)-1,5,9-triazacyclododecane

Systemtic Name: 3-methylidene-9-(phenylmethyl)-1,5-bis(phenylsulfonyl)-1,5,9-triazacyclododecane Openeye Name: 1,5-bis(benzenesulfonyl)-9-benzyl-3-methylene-1,5,9-triazacyclododecane CAS Name: 1,5-bis(benzenesulfonyl)-3-methylene-9-(phenylmethyl)-1,5,9-triazacyclododecane IUPAC Name: 1,5-bis(benzenesulfonyl)-9-benzyl-3-methylidene-1,5,9-triazacyclododecane Traditional Name: 9-benzyl-1,5-dibesyl-3-methylene-1,5,9-triazacyclododecane Formula: C29H35N3O4S2 MolecularWeight: 553.7359

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Descriptors Computed from Structure

Canonical SMILES:

C=C1CN(CCCN(CCCN(C1)S(=O)(=O)C2=CC=CC=C2)CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

C=C1CN(CCCN(CCCN(C1)S(=O)(=O)C2=CC=CC=C2)CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C29H35N3O4S2/c1-26-23-31(37(33,34)28-15-7-3-8-16-28)21-11-19-30(25-27-13-5-2-6-14-27)20-12-22-32(24-26)38(35,36)29-17-9-4-10-18-29/h2-10,13-18H,1,11-12,19-25H2