3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium

C8H14N2O3P+ — CID 167197925

IUPAC3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium
SMILESCCn1cnc(CCCO[P+](=O)O)c1
InChIInChI=1S/C8H13N2O3P/c1-2-10-6-8(9-7-10)4-3-5-13-14(11)12/h6-7H,2-5H2,1H3/p+1
InChIKeyXYOFOBYEZNHQIB-UHFFFAOYSA-O
MW217.18 g/mol
LogP1.50
Rot. Bonds6

About 3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium

3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium (PubChem CID 167197925) has the molecular formula C8H14N2O3P+ and a molecular weight of 217.18 g/mol. Its IUPAC name is 3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium
PubChem CID167197925
Molecular FormulaC8H14N2O3P+
Molecular Weight217.18 g/mol
Exact Mass217.07
IUPAC Name3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium
SMILESCCn1cnc(CCCO[P+](=O)O)c1
InChIInChI=1S/C8H13N2O3P/c1-2-10-6-8(9-7-10)4-3-5-13-14(11)12/h6-7H,2-5H2,1H3/p+1
InChIKeyXYOFOBYEZNHQIB-UHFFFAOYSA-O
XLogP1.50
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium?
The IUPAC name of 3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium (CID 167197925) is 3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium.
What is the SMILES notation for 3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium?
The canonical SMILES for 3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium is CCn1cnc(CCCO[P+](=O)O)c1.
What is the InChIKey of 3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium?
The InChIKey is XYOFOBYEZNHQIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13N2O3P/c1-2-10-6-8(9-7-10)4-3-5-13-14(11)12/h6-7H,2-5H2,1H3/p+1.
What are the key properties of 3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium?
3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium has a molecular weight of 217.18 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylimidazol-4-yl)propoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 167197925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).