[2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate

C10H20N2O7P2 — CID 165109865

About [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate

[2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 165109865) has the molecular formula C10H20N2O7P2 and a molecular weight of 342.23 g/mol. Its IUPAC name is [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

• Compound Name: [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
• PubChem CID: 165109865
• Molecular Formula: C10H20N2O7P2
• Molecular Weight: 342.23 g/mol
• Exact Mass: 342.07
• IUPAC Name: [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate
• SMILES: CC(C)(C)C[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)(O)O)c1
• InChI: InChI=1S/C10H20N2O7P2/c1-9(2,3)6-11-4-5-12(8-11)7-10(13,20(14,15)16)21(17,18)19/h4-5,8,13H,6-7H2,1-3H3,(H3-,14,15,16,17,18,19)
• InChIKey: ZTOGZMIGZGURAL-UHFFFAOYSA-N
• XLogP: -0.81
• TPSA: 146.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.23
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate?

The IUPAC name of [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate (CID 165109865) is [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate.

What is the SMILES notation for [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate?

The canonical SMILES for [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate is CC(C)(C)C[n+]1ccn(CC(O)(P(=O)([O-])O)P(=O)(O)O)c1.

What is the InChIKey of [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate?

The InChIKey is ZTOGZMIGZGURAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O7P2/c1-9(2,3)6-11-4-5-12(8-11)7-10(13,20(14,15)16)21(17,18)19/h4-5,8,13H,6-7H2,1-3H3,(H3-,14,15,16,17,18,19).

What are the key properties of [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate?

[2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 342.23 g/mol, XLogP of -0.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 165109865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).