gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

C25H31F5GdN4O10 — CID 58671495

About gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid

gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (PubChem CID 58671495) has the molecular formula C25H31F5GdN4O10 and a molecular weight of 799.78 g/mol. Its IUPAC name is gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

Molecular Properties

• Compound Name: gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• PubChem CID: 58671495
• Molecular Formula: C25H31F5GdN4O10
• Molecular Weight: 799.78 g/mol
• Exact Mass: 800.12
• IUPAC Name: gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
• SMILES: O=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)O)CCN(CC(=O)O)CC1.[Gd]
• InChI: InChI=1S/C25H31F5N4O10.Gd/c26-19-20(27)22(29)24(23(30)21(19)28)44-18(41)2-1-14(25(42)43)34-9-7-32(12-16(37)38)5-3-31(11-15(35)36)4-6-33(8-10-34)13-17(39)40;/h14H,1-13H2,(H,35,36)(H,37,38)(H,39,40)(H,42,43)
• InChIKey: LEPGQAUEFUZNLG-UHFFFAOYSA-N
• XLogP: -0.00
• TPSA: 188.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	799.78
LogP ≤ 5	-0.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The IUPAC name of gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid (CID 58671495) is gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid.

What is the SMILES notation for gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The canonical SMILES for gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is O=C(O)CN1CCN(CC(=O)O)CCN(C(CCC(=O)Oc2c(F)c(F)c(F)c(F)c2F)C(=O)O)CCN(CC(=O)O)CC1.[Gd].

What is the InChIKey of gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

The InChIKey is LEPGQAUEFUZNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F5N4O10.Gd/c26-19-20(27)22(29)24(23(30)21(19)28)44-18(41)2-1-14(25(42)43)34-9-7-32(12-16(37)38)5-3-31(11-15(35)36)4-6-33(8-10-34)13-17(39)40;/h14H,1-13H2,(H,35,36)(H,37,38)(H,39,40)(H,42,43);.

What are the key properties of gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid?

gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid has a molecular weight of 799.78 g/mol, XLogP of -0.00, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for gadolinium;5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)-2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid is sourced from PubChem (CID 58671495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).