2-[4,10-bis(carboxymethyl)-7-[1,1,1,2,2,3,3,4,4,5,5,6,6,8,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosakis(fluoranyl)-9-oxidanyl-hexadecan-8-yl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid

Systemtic Name: 2-[4,10-bis(carboxymethyl)-7-[1,1,1,2,2,3,3,4,4,5,5,6,6,8,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosakis(fluoranyl)-9-oxidanyl-hexadecan-8-yl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid Openeye Name: 2-[4,10-bis(carboxymethyl)-7-[1,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-2-hydroxy-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)nonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid CAS Name: 2-[4,10-bis(carboxymethyl)-7-(1,1,1,2,2,3,3,4,4,5,5,6,6,8,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluoro-9-hydroxyhexadecan-8-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-(1,1,1,2,2,3,3,4,4,5,5,6,6,8,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluoro-9-hydroxyhexadecan-8-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Traditional Name: 2-[4,10-bis(carboxymethyl)-7-[1,4,4,5,5,6,6,7,7,8,8,9,9,9-tetradecafluoro-2-hydroxy-1-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)nonyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid Formula: C30H31F27N4O7 MolecularWeight: 1072.546626

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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(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)F)CC(=O)O

Isomeric SMILES

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

InChI

InChI=1S/C30H31F27N4O7/c31-18(13-20(34,35)22(38,39)24(42,43)26(46,47)28(50,51)30(55,56)57,14(62)9-19(32,33)21(36,37)23(40,41)25(44,45)27(48,49)29(52,53)54)61-7-5-59(11-16(65)66)3-1-58(10-15(63)64)2-4-60(6-8-61)12-17(67)68/h14,62H,1-13H2,(H,63,64)(H,65,66)(H,67,68)