2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

C25H32F3GdN4O9 — CID 174172196

About 2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)

2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (PubChem CID 174172196) has the molecular formula C25H32F3GdN4O9 and a molecular weight of 746.79 g/mol. Its IUPAC name is 2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• PubChem CID: 174172196
• Molecular Formula: C25H32F3GdN4O9
• Molecular Weight: 746.79 g/mol
• Exact Mass: 747.14
• IUPAC Name: 2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
• SMILES: O=C([O-])CN1CCN(CC(=O)[O-])CCN([C@H](Cc2ccc(OCC(F)(F)F)cc2)C(=O)O)CCN(CC(=O)[O-])CC1.[Gd+3]
• InChI: InChI=1S/C25H35F3N4O9.Gd/c26-25(27,28)17-41-19-3-1-18(2-4-19)13-20(24(39)40)32-11-9-30(15-22(35)36)7-5-29(14-21(33)34)6-8-31(10-12-32)16-23(37)38;/h1-4,20H,5-17H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40);/q;+3/p-3/t20-;/m1./s1
• InChIKey: OMARWXRKYDHOED-VEIFNGETSA-K
• XLogP: -3.91
• TPSA: 179.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.79
LogP ≤ 5	-3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The IUPAC name of 2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) (CID 174172196) is 2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+).

What is the SMILES notation for 2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The canonical SMILES for 2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is O=C([O-])CN1CCN(CC(=O)[O-])CCN([C@H](Cc2ccc(OCC(F)(F)F)cc2)C(=O)O)CCN(CC(=O)[O-])CC1.[Gd+3].

What is the InChIKey of 2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

The InChIKey is OMARWXRKYDHOED-VEIFNGETSA-K. The full InChI is InChI=1S/C25H35F3N4O9.Gd/c26-25(27,28)17-41-19-3-1-18(2-4-19)13-20(24(39)40)32-11-9-30(15-22(35)36)7-5-29(14-21(33)34)6-8-31(10-12-32)16-23(37)38;/h1-4,20H,5-17H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40);/q;+3/p-3/t20-;/m1./s1.

What are the key properties of 2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)?

2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) has a molecular weight of 746.79 g/mol, XLogP of -3.91, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxylatomethyl)-7-[(1R)-1-carboxy-2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+) is sourced from PubChem (CID 174172196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).