2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate; technetium(7+)

Systemtic Name: 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate; technetium(7+) Openeye Name: 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate; technetium(7+) CAS Name: 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate; technetium(7+) IUPAC Name: 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate; technetium(7+) Traditional Name: 2-methyl-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate; technetium(7+) Formula: C84H133N28O42Tc3 MolecularWeight: 2500.838868

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].[Tc+7].[Tc+7].[Tc+7]

Isomeric SMILES

CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].CC1CN(CCN(CCNCCN1C(=O)[O-])C(=O)[O-])C(=O)[O-].[Tc+7].[Tc+7].[Tc+7]

InChI

InChI=1S/7C12H22N4O6.3Tc/c7*1-9-8-15(11(19)20)7-6-14(10(17)18)4-2-13-3-5-16(9)12(21)22;;;/h7*9,13H,2-8H2,1H3,(H,17,18)(H,19,20)(H,21,22);;;/q;;;;;;;3*+7/p-21