diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate

C17H35N2O4P — CID 71269630

IUPACdiethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate
SMILESCCCCCCCCN1C=CN(CC)C1OP(=O)(OCC)OCC
InChIInChI=1S/C17H35N2O4P/c1-5-9-10-11-12-13-14-19-16-15-18(6-2)17(19)23-24(20,21-7-3)22-8-4/h15-17H,5-14H2,1-4H3
InChIKeyQNIHLEBGHBXAKC-UHFFFAOYSA-N
MW362.45 g/mol
LogP4.94
Rot. Bonds14

About diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate

diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate (PubChem CID 71269630) has the molecular formula C17H35N2O4P and a molecular weight of 362.45 g/mol. Its IUPAC name is diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate.

Molecular Properties

Compound Namediethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate
PubChem CID71269630
Molecular FormulaC17H35N2O4P
Molecular Weight362.45 g/mol
Exact Mass362.23
IUPAC Namediethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate
SMILESCCCCCCCCN1C=CN(CC)C1OP(=O)(OCC)OCC
InChIInChI=1S/C17H35N2O4P/c1-5-9-10-11-12-13-14-19-16-15-18(6-2)17(19)23-24(20,21-7-3)22-8-4/h15-17H,5-14H2,1-4H3
InChIKeyQNIHLEBGHBXAKC-UHFFFAOYSA-N
XLogP4.94
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 54.94
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'}

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Related Compounds

diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate
CID 71269102
(1,3-diethyl-2H-imidazol-2-yl) dimethyl phosphate
CID 71269381
1-ethyl-3-heptadecyl-2-methyl-2H-imidazole
CID 69396423
1-decyl-3-ethyl-2-methyl-2H-imidazole
CID 69393103
1,2-diethyl-3-heptyl-2H-imidazole
CID 69392004
1-dodecyl-3-ethyl-2-tetradecyl-2H-imidazole
CID 69393662
1-ethyl-3-hexyl-2-nonyl-2H-imidazole
CID 69393427
1-ethyl-2-hexyl-3-pentadecyl-2H-imidazole
CID 69387728
1-ethyl-3-nonyl-2-tridecyl-2H-imidazole
CID 69394952
1-ethyl-2-pentadecyl-3-undecyl-2H-imidazole
CID 69394280
1-dodecyl-3-ethyl-2-pentyl-2H-imidazole
CID 69392677
2-decyl-1-ethyl-3-heptadecyl-2H-imidazole
CID 69395677

Frequently Asked Questions

What is the IUPAC name of diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate?
The IUPAC name of diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate (CID 71269630) is diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate.
What is the SMILES notation for diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate?
The canonical SMILES for diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate is CCCCCCCCN1C=CN(CC)C1OP(=O)(OCC)OCC.
What is the InChIKey of diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate?
The InChIKey is QNIHLEBGHBXAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N2O4P/c1-5-9-10-11-12-13-14-19-16-15-18(6-2)17(19)23-24(20,21-7-3)22-8-4/h15-17H,5-14H2,1-4H3.
What are the key properties of diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate?
diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate has a molecular weight of 362.45 g/mol, XLogP of 4.94, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1-ethyl-3-octyl-2H-imidazol-2-yl) phosphate is sourced from PubChem (CID 71269630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).