2-[4,10-bis(carboxymethyl)-7-[1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]-2-oxidanylidene-2-piperazin-1-yl-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4,10-bis(carboxymethyl)-7-[1-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]-2-oxidanylidene-2-piperazin-1-yl-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4,10-bis(carboxymethyl)-7-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-2-oxo-2-piperazin-1-yl-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,10-bis(carboxymethyl)-7-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-2-oxo-2-(1-piperazinyl)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-2-oxo-2-piperazin-1-ylethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4,10-bis(carboxymethyl)-7-[1-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-2-keto-2-piperazino-ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C28H35F17N6O9S MolecularWeight: 954.650154

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1)C(=O)C(N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

Isomeric SMILES

C1CN(CCN1)C(=O)C(N2CCN(CCN(CCN(CC2)CC(=O)O)CC(=O)O)CC(=O)O)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C28H35F17N6O9S/c29-21(30,23(33,34)25(37,38)27(41,42)43)22(31,32)24(35,36)26(39,40)28(44,45)61(59,60)20(19(58)50-3-1-46-2-4-50)51-11-9-48(14-17(54)55)7-5-47(13-16(52)53)6-8-49(10-12-51)15-18(56)57/h20,46H,1-15H2,(H,52,53)(H,54,55)(H,56,57)