3,7,11-trimethylidene-1,5,9-tris[(4-nitrophenyl)sulfonyl]-1,5,9-triazacyclododecane

Systemtic Name: 3,7,11-trimethylidene-1,5,9-tris[(4-nitrophenyl)sulfonyl]-1,5,9-triazacyclododecane Openeye Name: 3,7,11-trimethylene-1,5,9-tris[(4-nitrophenyl)sulfonyl]-1,5,9-triazacyclododecane CAS Name: 3,7,11-trimethylene-1,5,9-tris[(4-nitrophenyl)sulfonyl]-1,5,9-triazacyclododecane IUPAC Name: 3,7,11-trimethylidene-1,5,9-tris[(4-nitrophenyl)sulfonyl]-1,5,9-triazacyclododecane Traditional Name: 3,7,11-trimethylene-1,5,9-trinosyl-1,5,9-triazacyclododecane Formula: C30H30N6O12S3 MolecularWeight: 762.7872

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Descriptors Computed from Structure

Canonical SMILES:

C=C1CN(CC(=C)CN(CC(=C)CN(C1)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C=C1CN(CC(=C)CN(CC(=C)CN(C1)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C30H30N6O12S3/c1-22-16-31(49(43,44)28-10-4-25(5-11-28)34(37)38)18-23(2)20-33(51(47,48)30-14-8-27(9-15-30)36(41)42)21-24(3)19-32(17-22)50(45,46)29-12-6-26(7-13-29)35(39)40/h4-15H,1-3,16-21H2