2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[(Z)-1-[4-(2-dimethylaminoethyloxy)phenyl]-2-phenyl-but-1-enyl]phenyl]ethynyl]pyridin-2-yl]methyl-(carboxymethyl)amino]ethanoic acid; gadolinium(3+)

Systemtic Name: 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[(Z)-1-[4-(2-dimethylaminoethyloxy)phenyl]-2-phenyl-but-1-enyl]phenyl]ethynyl]pyridin-2-yl]methyl-(carboxymethyl)amino]ethanoic acid; gadolinium(3+) Openeye Name: 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[(Z)-1-[4-(2-dimethylaminoethyloxy)phenyl]-2-phenyl-but-1-enyl]phenyl]ethynyl]-2-pyridyl]methyl-(carboxymethyl)amino]acetic acid; gadolinium(3+) CAS Name: 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[(Z)-1-[4-(2-dimethylaminoethyloxy)phenyl]-2-phenylbut-1-enyl]phenyl]ethynyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid; gadolinium(3+) IUPAC Name: 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[(Z)-1-[4-(2-dimethylaminoethyloxy)phenyl]-2-phenylbut-1-enyl]phenyl]ethynyl]pyridin-2-yl]methyl-(carboxymethyl)amino]acetic acid; gadolinium(3+) Traditional Name: 2-[[6-[[bis(carboxymethyl)amino]methyl]-4-[2-[4-[(Z)-1-[4-(2-dimethylaminoethyloxy)phenyl]-2-phenyl-but-1-enyl]phenyl]ethynyl]-2-pyridyl]methyl-(carboxymethyl)amino]acetic acid; gadolinium(3+) Formula: C43H46GdN4O9+3 MolecularWeight: 920.09674

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=C(C1=CC=C(C=C1)C#CC2=CC(=NC(=C2)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)C3=CC=C(C=C3)OCCN(C)C)C4=CC=CC=C4.[Gd+3]

Isomeric SMILES

CC/C(=C(\C1=CC=C(C=C1)C#CC2=CC(=NC(=C2)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O)/C3=CC=C(C=C3)OCCN(C)C)/C4=CC=CC=C4.[Gd+3]

InChI

InChI=1S/C43H46N4O9.Gd/c1-4-38(32-8-6-5-7-9-32)43(34-16-18-37(19-17-34)56-21-20-45(2)3)33-14-12-30(13-15-33)10-11-31-22-35(24-46(26-39(48)49)27-40(50)51)44-36(23-31)25-47(28-41(52)53)29-42(54)55;/h5-9,12-19,22-23H,4,20-21,24-29H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55);/q;+3/b43-38-;