dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate

C14H29N2O4P — CID 67326066

IUPACdibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate
SMILESCCCCOP(=O)(OCCCC)OC1N(C)C=CN1CC
InChIInChI=1S/C14H29N2O4P/c1-5-8-12-18-21(17,19-13-9-6-2)20-14-15(4)10-11-16(14)7-3/h10-11,14H,5-9,12-13H2,1-4H3
InChIKeyFBUZRACKDUWBNI-UHFFFAOYSA-N
MW320.37 g/mol
LogP3.77
Rot. Bonds11

About dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate

dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate (PubChem CID 67326066) has the molecular formula C14H29N2O4P and a molecular weight of 320.37 g/mol. Its IUPAC name is dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate.

Molecular Properties

Compound Namedibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate
PubChem CID67326066
Molecular FormulaC14H29N2O4P
Molecular Weight320.37 g/mol
Exact Mass320.19
IUPAC Namedibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate
SMILESCCCCOP(=O)(OCCCC)OC1N(C)C=CN1CC
InChIInChI=1S/C14H29N2O4P/c1-5-8-12-18-21(17,19-13-9-6-2)20-14-15(4)10-11-16(14)7-3/h10-11,14H,5-9,12-13H2,1-4H3
InChIKeyFBUZRACKDUWBNI-UHFFFAOYSA-N
XLogP3.77
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate?
The IUPAC name of dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate (CID 67326066) is dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate.
What is the SMILES notation for dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate?
The canonical SMILES for dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate is CCCCOP(=O)(OCCCC)OC1N(C)C=CN1CC.
What is the InChIKey of dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate?
The InChIKey is FBUZRACKDUWBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2O4P/c1-5-8-12-18-21(17,19-13-9-6-2)20-14-15(4)10-11-16(14)7-3/h10-11,14H,5-9,12-13H2,1-4H3.
What are the key properties of dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate?
dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate has a molecular weight of 320.37 g/mol, XLogP of 3.77, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (1-ethyl-3-methyl-2H-imidazol-2-yl) phosphate is sourced from PubChem (CID 67326066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).