[2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate

C9H18N2O6P2 — CID 71624193

IUPAC[2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C9H18N2O6P2/c1-2-3-4-10-5-6-11(8-10)7-9(18(12,13)14)19(15,16)17/h5-6,8-9H,2-4,7H2,1H3,(H3-,12,13,14,15,16,17)
InChIKeyVVBXAVASZFMBBV-UHFFFAOYSA-N
MW312.20 g/mol
LogP-0.37
Rot. Bonds7

About [2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate

[2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate (PubChem CID 71624193) has the molecular formula C9H18N2O6P2 and a molecular weight of 312.20 g/mol. Its IUPAC name is [2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate.

Molecular Properties

Compound Name[2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
PubChem CID71624193
Molecular FormulaC9H18N2O6P2
Molecular Weight312.20 g/mol
Exact Mass312.06
IUPAC Name[2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate
SMILESCCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1
InChIInChI=1S/C9H18N2O6P2/c1-2-3-4-10-5-6-11(8-10)7-9(18(12,13)14)19(15,16)17/h5-6,8-9H,2-4,7H2,1H3,(H3-,12,13,14,15,16,17)
InChIKeyVVBXAVASZFMBBV-UHFFFAOYSA-N
XLogP-0.37
TPSA126.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 5-0.37
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 [2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The IUPAC name of [2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate (CID 71624193) is [2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate.
What is the SMILES notation for [2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The canonical SMILES for [2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate is CCCCn1cc[n+](CC(P(=O)([O-])O)P(=O)(O)O)c1.
What is the InChIKey of [2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
The InChIKey is VVBXAVASZFMBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6P2/c1-2-3-4-10-5-6-11(8-10)7-9(18(12,13)14)19(15,16)17/h5-6,8-9H,2-4,7H2,1H3,(H3-,12,13,14,15,16,17).
What are the key properties of [2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate?
[2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate has a molecular weight of 312.20 g/mol, XLogP of -0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-butylimidazol-1-ium-1-yl)-1-phosphonoethyl]-hydroxyphosphinate is sourced from PubChem (CID 71624193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).