carboxymethyl-[2-[[4-[carboxymethyl(propan-2-yl)amino]-3-[[1-[3-[2-[2-[3-[4-[4-[[3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxidanylidene-quinolin-3-yl]carbonylamino]-1-oxidanyl-1-oxidanylidene-propan-2-yl]sulfamoyl]-3,5-dimethyl-phenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxidanylidene-3-sulfo-propan-2-yl]amino]butyl]-(hydroxymethyl)amino]ethyl]-methyl-(3-oxidanyl-2-oxidanylidene-propyl)azanium; gadolinium; methanol; hydrate

Systemtic Name: carboxymethyl-[2-[[4-[carboxymethyl(propan-2-yl)amino]-3-[[1-[3-[2-[2-[3-[4-[4-[[3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxidanylidene-quinolin-3-yl]carbonylamino]-1-oxidanyl-1-oxidanylidene-propan-2-yl]sulfamoyl]-3,5-dimethyl-phenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxidanylidene-3-sulfo-propan-2-yl]amino]butyl]-(hydroxymethyl)amino]ethyl]-methyl-(3-oxidanyl-2-oxidanylidene-propyl)azanium; gadolinium; methanol; hydrate Openeye Name: carboxymethyl-[2-[[4-[carboxymethyl(isopropyl)amino]-3-[[2-[3-[2-[2-[3-[4-[4-[[2-hydroxy-1-[[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-quinoline-3-carbonyl]amino]methyl]-2-oxo-ethyl]sulfamoyl]-3,5-dimethyl-phenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-oxo-1-(sulfomethyl)ethyl]amino]butyl]-(hydroxymethyl)amino]ethyl]-(3-hydroxy-2-oxo-propyl)-methyl-ammonium; gadolinium; methanol; hydrate CAS Name: carboxymethyl-[2-[[4-[carboxymethyl(propan-2-yl)amino]-3-[[1-[3-[2-[2-[3-[[4-[4-[[1-hydroxy-3-[[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-3-quinolinyl]-oxomethyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]-1-oxobutyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]butyl]-(hydroxymethyl)amino]ethyl]-(3-hydroxy-2-oxopropyl)-methylammonium; gadolinium; methanol; hydrate IUPAC Name: carboxymethyl-[2-[[4-[carboxymethyl(propan-2-yl)amino]-3-[[1-[3-[2-[2-[3-[4-[4-[[1-hydroxy-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-1-oxopropan-2-yl]sulfamoyl]-3,5-dimethylphenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]butyl]-(hydroxymethyl)amino]ethyl]-(3-hydroxy-2-oxopropyl)-methylazanium; gadolinium; methanol; hydrate Traditional Name: carboxymethyl-[2-[[4-[carboxymethyl(isopropyl)amino]-3-[[2-[3-[2-[2-[3-[4-[4-[[2-hydroxy-1-[[[7-[(1H-imidazol-2-ylamino)methyl]-4-keto-1-methyl-quinoline-3-carbonyl]amino]methyl]-2-keto-ethyl]sulfamoyl]-3,5-dimethyl-phenoxy]butanoylamino]propoxy]ethoxy]ethoxy]propylamino]-2-keto-1-(sulfomethyl)ethyl]amino]butyl]-methylol-amino]ethyl]-(3-hydroxy-2-keto-propyl)-methyl-ammonium; gadolinium; methanol; hydrate Formula: C62H101GdN12O24S2+ MolecularWeight: 1619.91134

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1S(=O)(=O)NC(CNC(=O)C2=CN(C3=C(C2=O)C=CC(=C3)CNC4=NC=CN4)C)C(=O)O)C)OCCCC(=O)NCCCOCCOCCOCCCNC(=O)C(CS(=O)(=O)O)NC(CCN(CC[N+](C)(CC(=O)CO)CC(=O)O)CO)CN(CC(=O)O)C(C)C.CO.O.[Gd]

Isomeric SMILES

CC1=CC(=CC(=C1S(=O)(=O)NC(CNC(=O)C2=CN(C3=C(C2=O)C=CC(=C3)CNC4=NC=CN4)C)C(=O)O)C)OCCCC(=O)NCCCOCCOCCOCCCNC(=O)C(CS(=O)(=O)O)NC(CCN(CC[N+](C)(CC(=O)CO)CC(=O)O)CO)CN(CC(=O)O)C(C)C.CO.O.[Gd]

InChI

InChI=1S/C61H94N12O22S2.CH4O.Gd.H2O/c1-41(2)72(35-54(78)79)33-45(13-18-71(40-75)19-20-73(6,37-55(80)81)36-46(76)38-74)68-51(39-96(87,88)89)59(84)63-15-9-22-93-25-27-94-26-24-92-21-8-14-62-53(77)10-7-23-95-47-28-42(3)57(43(4)29-47)97(90,91)69-50(60(85)86)32-66-58(83)49-34-70(5)52-30-44(11-12-48(52)56(49)82)31-67-61-64-16-17-65-61;1-2;;/h11-12,16-17,28-30,34,41,45,50-51,68-69,74-75H,7-10,13-15,18-27,31-33,35-40H2,1-6H3,(H8-,62,63,64,65,66,67,77,78,79,80,81,83,84,85,86,87,88,89);2H,1H3;;1H2/p+1