2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+))

C11H20Gd2N3O13P3 — CID 87990966

About 2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+))

2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+)) (PubChem CID 87990966) has the molecular formula C11H20Gd2N3O13P3 and a molecular weight of 809.71 g/mol. Its IUPAC name is 2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+)).

Molecular Properties

• Compound Name: 2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+))
• PubChem CID: 87990966
• Molecular Formula: C11H20Gd2N3O13P3
• Molecular Weight: 809.71 g/mol
• Exact Mass: 810.87
• IUPAC Name: 2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+))
• SMILES: O=C([O-])CN(CCN(CCN(CC(=O)[O-])CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-].[Gd+3].[Gd+3]
• InChI: InChI=1S/C11H26N3O13P3.2Gd/c15-10(16)5-13(8-29(22,23)24)3-1-12(7-28(19,20)21)2-4-14(6-11(17)18)9-30(25,26)27;;/h1-9H2,(H,15,16)(H,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27);;/q;2*+3/p-6
• InChIKey: OYZUKMYEYMMISV-UHFFFAOYSA-H
• XLogP: -7.73
• TPSA: 273.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.71
LogP ≤ 5	-7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+))?

The IUPAC name of 2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+)) (CID 87990966) is 2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+)).

What is the SMILES notation for 2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+))?

The canonical SMILES for 2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+)) is O=C([O-])CN(CCN(CCN(CC(=O)[O-])CP(=O)([O-])[O-])CP(=O)(O)O)CP(=O)([O-])[O-].[Gd+3].[Gd+3].

What is the InChIKey of 2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+))?

The InChIKey is OYZUKMYEYMMISV-UHFFFAOYSA-H. The full InChI is InChI=1S/C11H26N3O13P3.2Gd/c15-10(16)5-13(8-29(22,23)24)3-1-12(7-28(19,20)21)2-4-14(6-11(17)18)9-30(25,26)27;;/h1-9H2,(H,15,16)(H,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27);;/q;2*+3/p-6.

What are the key properties of 2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+))?

2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+)) has a molecular weight of 809.71 g/mol, XLogP of -7.73, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[carboxylatomethyl(phosphonatomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonatomethyl)amino]acetate;bis(gadolinium(3+)) is sourced from PubChem (CID 87990966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).