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

Systemtic Name: 2-[4,7-bis(carboxymethyl)-6-[5-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]piperazin-1-yl]pentyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4,7-bis(carboxymethyl)-6-[5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]pentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,7-bis(carboxymethyl)-6-[5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1-piperazinyl]pentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,7-bis(carboxymethyl)-6-[5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]pentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4,7-bis(carboxymethyl)-6-[5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazino]pentyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C31H43F17N6O8S MolecularWeight: 982.746374

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CC(N(CCN1)CC(=O)O)CCCCCN2CCN(CC2)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)CC(=O)O)CC(=O)O

Isomeric SMILES

C1CN(CCN(CC(N(CCN1)CC(=O)O)CCCCCN2CCN(CC2)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)CC(=O)O)CC(=O)O

InChI

InChI=1S/C31H43F17N6O8S/c32-24(33,26(36,37)28(40,41)30(44,45)46)25(34,35)27(38,39)29(42,43)31(47,48)63(61,62)54-14-12-50(13-15-54)7-3-1-2-4-20-16-52(18-22(57)58)11-10-51(17-21(55)56)8-5-49-6-9-53(20)19-23(59)60/h20,49H,1-19H2,(H,55,56)(H,57,58)(H,59,60)