2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum

C22H35GdN4O10Pt-4 — CID 58275100

About 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum

2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum (PubChem CID 58275100) has the molecular formula C22H35GdN4O10Pt-4 and a molecular weight of 867.87 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum.

Molecular Properties

• Compound Name: 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum
• PubChem CID: 58275100
• Molecular Formula: C22H35GdN4O10Pt-4
• Molecular Weight: 867.87 g/mol
• Exact Mass: 868.13
• IUPAC Name: 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum
• SMILES: O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-].[CH2-]C1CCCCC1[NH-].[CH3-].[Gd+3].[Pt]
• InChI: InChI=1S/C14H23N3O10.C7H13N.CH3.Gd.Pt/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;1-6-4-2-3-5-7(6)8;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);6-8H,1-5H2;1H3;;/q;-2;-1;+3;/p-4
• InChIKey: ODUIQNCVPLSSDE-UHFFFAOYSA-J
• XLogP: -5.14
• TPSA: 231.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.87
LogP ≤ 5	-5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum?

The IUPAC name of 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum (CID 58275100) is 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum.

What is the SMILES notation for 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum?

The canonical SMILES for 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum is O=C([O-])CN(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O)CC(=O)[O-].[CH2-]C1CCCCC1[NH-].[CH3-].[Gd+3].[Pt].

What is the InChIKey of 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum?

The InChIKey is ODUIQNCVPLSSDE-UHFFFAOYSA-J. The full InChI is InChI=1S/C14H23N3O10.C7H13N.CH3.Gd.Pt/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;1-6-4-2-3-5-7(6)8;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);6-8H,1-5H2;1H3;;/q;-2;-1;+3;/p-4.

What are the key properties of 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum?

2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum has a molecular weight of 867.87 g/mol, XLogP of -5.14, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;carbanide;gadolinium(3+);(2-methanidylcyclohexyl)azanide;platinum is sourced from PubChem (CID 58275100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).