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

C10H21N2O7P2+ — CID 165109866

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

[2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid (PubChem CID 165109866) has the molecular formula C10H21N2O7P2+ and a molecular weight of 343.23 g/mol. Its IUPAC name is [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
• PubChem CID: 165109866
• Molecular Formula: C10H21N2O7P2+
• Molecular Weight: 343.23 g/mol
• Exact Mass: 343.08
• IUPAC Name: [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid
• 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)/p+1
• InChIKey: ZTOGZMIGZGURAL-UHFFFAOYSA-O
• XLogP: -0.18
• TPSA: 144.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.23
LogP ≤ 5	-0.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	4

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]phosphonic acid?

The IUPAC name of [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid (CID 165109866) is [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid.

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

The canonical SMILES for [2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid 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]phosphonic acid?

The InChIKey is ZTOGZMIGZGURAL-UHFFFAOYSA-O. 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)/p+1.

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

[2-[3-(2,2-dimethylpropyl)imidazol-3-ium-1-yl]-1-hydroxy-1-phosphonoethyl]phosphonic acid has a molecular weight of 343.23 g/mol, XLogP of -0.18, 5 rotatable bonds, 5 hydrogen bond donors, and 4 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]phosphonic acid is sourced from PubChem (CID 165109866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).