diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate

C13H27N2O4P — CID 71269102

IUPACdiethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate
SMILESCCCCCN1C=CN(C)C1OP(=O)(OCC)OCC
InChIInChI=1S/C13H27N2O4P/c1-5-8-9-10-15-12-11-14(4)13(15)19-20(16,17-6-2)18-7-3/h11-13H,5-10H2,1-4H3
InChIKeyNUDSTACMSUUMNQ-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.38
Rot. Bonds10

About diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate

diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate (PubChem CID 71269102) has the molecular formula C13H27N2O4P and a molecular weight of 306.34 g/mol. Its IUPAC name is diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate.

Molecular Properties

Compound Namediethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate
PubChem CID71269102
Molecular FormulaC13H27N2O4P
Molecular Weight306.34 g/mol
Exact Mass306.17
IUPAC Namediethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate
SMILESCCCCCN1C=CN(C)C1OP(=O)(OCC)OCC
InChIInChI=1S/C13H27N2O4P/c1-5-8-9-10-15-12-11-14(4)13(15)19-20(16,17-6-2)18-7-3/h11-13H,5-10H2,1-4H3
InChIKeyNUDSTACMSUUMNQ-UHFFFAOYSA-N
XLogP3.38
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.38
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-ethyl-3-octyl-2H-imidazol-2-yl) phosphate
CID 71269630
(1-hexyl-3-methyl-2H-imidazol-2-yl) ethanesulfonate
CID 87367195
(1-methyl-3-octyl-2H-imidazol-2-yl) 2-hydroxypropanoate
CID 66995266
(1-butyl-3-methyl-2H-imidazol-2-yl) hydrogen sulfate
CID 154000237
1-dodecyl-2,3-dimethyl-2H-imidazole
CID 68900702
1,2-dimethyl-3-undecyl-2H-imidazole
CID 69386948
1,2-dimethyl-3-pentadecyl-2H-imidazole
CID 69388793
(1-butyl-3-methyl-2H-imidazol-2-yl) 2-ethoxyethanesulfonate
CID 87178062
1-methyl-3-nonyl-2H-imidazol-2-amine
CID 174918216
1-hexyl-3-methyl-2H-imidazol-2-ol
CID 175378388
1-decyl-2,3-dimethyl-2H-imidazole;methanesulfonic acid
CID 175868504
1-methyl-2,3-di(nonyl)-2H-imidazole
CID 69396034

Frequently Asked Questions

What is the IUPAC name of diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate?
The IUPAC name of diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate (CID 71269102) is diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate.
What is the SMILES notation for diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate?
The canonical SMILES for diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate is CCCCCN1C=CN(C)C1OP(=O)(OCC)OCC.
What is the InChIKey of diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate?
The InChIKey is NUDSTACMSUUMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2O4P/c1-5-8-9-10-15-12-11-14(4)13(15)19-20(16,17-6-2)18-7-3/h11-13H,5-10H2,1-4H3.
What are the key properties of diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate?
diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate has a molecular weight of 306.34 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1-methyl-3-pentyl-2H-imidazol-2-yl) phosphate is sourced from PubChem (CID 71269102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).