2-[4,10-bis(carboxymethyl)-7-[1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-tetratriacontakis(fluoranyl)-11-oxidanyl-icosan-10-yl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4,10-bis(carboxymethyl)-7-[1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-tetratriacontakis(fluoranyl)-11-oxidanyl-icosan-10-yl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4,10-bis(carboxymethyl)-7-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-hydroxy-undecyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,10-bis(carboxymethyl)-7-(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-tetratriacontafluoro-11-hydroxyeicosan-10-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-(1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-tetratriacontafluoro-11-hydroxyicosan-10-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4,10-bis(carboxymethyl)-7-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-2-hydroxy-undecyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C34H32F34N4O7 MolecularWeight: 1254.586189

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CC(=O)O

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)O)CC(=O)O)C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)CC(=O)O

InChI

InChI=1S/C34H32F34N4O7/c35-19(36,21(39,40)23(43,44)25(47,48)27(51,52)29(55,56)31(59,60)33(63,64)65)9-14(72-7-5-70(12-17(76)77)3-1-69(11-16(74)75)2-4-71(6-8-72)13-18(78)79)15(73)10-20(37,38)22(41,42)24(45,46)26(49,50)28(53,54)30(57,58)32(61,62)34(66,67)68/h14-15,73H,1-13H2,(H,74,75)(H,76,77)(H,78,79)