tricalcium 2-[4,7-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate

Systemtic Name: tricalcium 2-[4,7-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: tricalcium 2-[4,7-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate CAS Name: tricalcium 2-[4,7-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate IUPAC Name: tricalcium 2-[4,7-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Traditional Name: tricalcium 2-[4,7-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C28H46Ca3N8O12 MolecularWeight: 806.94524

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].C1CN(CCN(CCN(CCN1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

C1CN(CCN(CCN(CCN1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].C1CN(CCN(CCN(CCN1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/2C14H26N4O6.3Ca/c2*19-12(20)9-16-3-1-15-2-4-17(10-13(21)22)6-8-18(7-5-16)11-14(23)24;;;/h2*15H,1-11H2,(H,19,20)(H,21,22)(H,23,24);;;/q;;3*+2/p-6