2-[4,7-bis(carboxymethyl)-10-[2-oxidanylidene-2-[2-[[2,3,5,6-tetrakis(iodanyl)-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]ethylcarbamoyl]phenyl]carbonylamino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid; gadolinium(3+)

Systemtic Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxidanylidene-2-[2-[[2,3,5,6-tetrakis(iodanyl)-4-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]ethylcarbamoyl]phenyl]carbonylamino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoic acid; gadolinium(3+) Openeye Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[[2,3,5,6-tetraiodo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid; gadolinium(3+) CAS Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[[oxo-[2,3,5,6-tetraiodo-4-[oxo-[2-[[1-oxo-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]ethylamino]methyl]phenyl]methyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid; gadolinium(3+) IUPAC Name: 2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[2-[[2,3,5,6-tetraiodo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid; gadolinium(3+) Traditional Name: 2-[4,7-bis(carboxymethyl)-10-[2-keto-2-[2-[[2,3,5,6-tetraiodo-4-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethylcarbamoyl]benzoyl]amino]ethylamino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid; gadolinium(3+) Formula: C44H66GdI4N12O16+3 MolecularWeight: 1683.93352

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(=O)NCCNC(=O)C2=C(C(=C(C(=C2I)I)C(=O)NCCNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O)I)I)CC(=O)O)CC(=O)O)CC(=O)O.[Gd+3]

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)NCCNC(=O)C2=C(C(=C(C(=C2I)I)C(=O)NCCNC(=O)CN3CCN(CCN(CCN(CC3)CC(=O)O)CC(=O)O)CC(=O)O)I)I)CC(=O)O)CC(=O)O)CC(=O)O.[Gd+3]

InChI

InChI=1S/C44H66I4N12O16.Gd/c45-39-37(43(75)51-3-1-49-29(61)21-53-5-9-55(23-31(63)64)13-17-59(27-35(71)72)18-14-56(10-6-53)24-32(65)66)40(46)42(48)38(41(39)47)44(76)52-4-2-50-30(62)22-54-7-11-57(25-33(67)68)15-19-60(28-36(73)74)20-16-58(12-8-54)26-34(69)70;/h1-28H2,(H,49,61)(H,50,62)(H,51,75)(H,52,76)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74);/q;+3