dipropyl phosphate;1-methyl-3-octylimidazol-1-ium

C18H37N2O4P — CID 89414402

IUPACdipropyl phosphate;1-methyl-3-octylimidazol-1-ium
SMILESCCCCCCCCn1cc[n+](C)c1.CCCOP(=O)([O-])OCCC
InChIInChI=1S/C12H23N2.C6H15O4P/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-3-5-9-11(7,8)10-6-4-2/h10-12H,3-9H2,1-2H3;3-6H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyBCJSFRQFPBQZLG-UHFFFAOYSA-M
MW376.48 g/mol
LogP3.98
Rot. Bonds13

About dipropyl phosphate;1-methyl-3-octylimidazol-1-ium

dipropyl phosphate;1-methyl-3-octylimidazol-1-ium (PubChem CID 89414402) has the molecular formula C18H37N2O4P and a molecular weight of 376.48 g/mol. Its IUPAC name is dipropyl phosphate;1-methyl-3-octylimidazol-1-ium.

Molecular Properties

Compound Namedipropyl phosphate;1-methyl-3-octylimidazol-1-ium
PubChem CID89414402
Molecular FormulaC18H37N2O4P
Molecular Weight376.48 g/mol
Exact Mass376.25
IUPAC Namedipropyl phosphate;1-methyl-3-octylimidazol-1-ium
SMILESCCCCCCCCn1cc[n+](C)c1.CCCOP(=O)([O-])OCCC
InChIInChI=1S/C12H23N2.C6H15O4P/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-3-5-9-11(7,8)10-6-4-2/h10-12H,3-9H2,1-2H3;3-6H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyBCJSFRQFPBQZLG-UHFFFAOYSA-M
XLogP3.98
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium
CID 89414213
dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
CID 86677011
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-methyl-3-pentylimidazol-1-ium)
CID 173063535
ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
CID 175669842
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate
CID 86677014
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236

Frequently Asked Questions

What is the IUPAC name of dipropyl phosphate;1-methyl-3-octylimidazol-1-ium?
The IUPAC name of dipropyl phosphate;1-methyl-3-octylimidazol-1-ium (CID 89414402) is dipropyl phosphate;1-methyl-3-octylimidazol-1-ium.
What is the SMILES notation for dipropyl phosphate;1-methyl-3-octylimidazol-1-ium?
The canonical SMILES for dipropyl phosphate;1-methyl-3-octylimidazol-1-ium is CCCCCCCCn1cc[n+](C)c1.CCCOP(=O)([O-])OCCC.
What is the InChIKey of dipropyl phosphate;1-methyl-3-octylimidazol-1-ium?
The InChIKey is BCJSFRQFPBQZLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H23N2.C6H15O4P/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;1-3-5-9-11(7,8)10-6-4-2/h10-12H,3-9H2,1-2H3;3-6H2,1-2H3,(H,7,8)/q+1;/p-1.
What are the key properties of dipropyl phosphate;1-methyl-3-octylimidazol-1-ium?
dipropyl phosphate;1-methyl-3-octylimidazol-1-ium has a molecular weight of 376.48 g/mol, XLogP of 3.98, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl phosphate;1-methyl-3-octylimidazol-1-ium is sourced from PubChem (CID 89414402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).