hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate

C6H12N2O6P2 — CID 10423227

IUPAChydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate
SMILESC[n+]1ccn(CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C6H12N2O6P2/c1-7-2-3-8(5-7)4-6(15(9,10)11)16(12,13)14/h2-3,5-6H,4H2,1H3,(H3-,9,10,11,12,13,14)
InChIKeyNXRHFOZZMMRPLL-UHFFFAOYSA-N
MW270.12 g/mol
LogP-1.64
Rot. Bonds4

About hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate

hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate (PubChem CID 10423227) has the molecular formula C6H12N2O6P2 and a molecular weight of 270.12 g/mol. Its IUPAC name is hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate.

Molecular Properties

Compound Namehydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate
PubChem CID10423227
Molecular FormulaC6H12N2O6P2
Molecular Weight270.12 g/mol
Exact Mass270.02
IUPAC Namehydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate
SMILESC[n+]1ccn(CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C6H12N2O6P2/c1-7-2-3-8(5-7)4-6(15(9,10)11)16(12,13)14/h2-3,5-6H,4H2,1H3,(H3-,9,10,11,12,13,14)
InChIKeyNXRHFOZZMMRPLL-UHFFFAOYSA-N
XLogP-1.64
TPSA126.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 5-1.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate?
The IUPAC name of hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate (CID 10423227) is hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate.
What is the SMILES notation for hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate?
The canonical SMILES for hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate is C[n+]1ccn(CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate?
The InChIKey is NXRHFOZZMMRPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O6P2/c1-7-2-3-8(5-7)4-6(15(9,10)11)16(12,13)14/h2-3,5-6H,4H2,1H3,(H3-,9,10,11,12,13,14).
What are the key properties of hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate?
hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate has a molecular weight of 270.12 g/mol, XLogP of -1.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-[2-(3-methylimidazol-3-ium-1-yl)-1-phosphonoethyl]phosphinate is sourced from PubChem (CID 10423227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).