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

C15H31N2O4P — CID 89414213

IUPACdipropyl phosphate;1-methyl-3-pentylimidazol-1-ium
SMILESCCCCCn1cc[n+](C)c1.CCCOP(=O)([O-])OCCC
InChIInChI=1S/C9H17N2.C6H15O4P/c1-3-4-5-6-11-8-7-10(2)9-11;1-3-5-9-11(7,8)10-6-4-2/h7-9H,3-6H2,1-2H3;3-6H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyUDFQMRCRHONSTN-UHFFFAOYSA-M
MW334.40 g/mol
LogP2.81
Rot. Bonds10

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

dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium (PubChem CID 89414213) has the molecular formula C15H31N2O4P and a molecular weight of 334.40 g/mol. Its IUPAC name is dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium.

Molecular Properties

Compound Namedipropyl phosphate;1-methyl-3-pentylimidazol-1-ium
PubChem CID89414213
Molecular FormulaC15H31N2O4P
Molecular Weight334.40 g/mol
Exact Mass334.20
IUPAC Namedipropyl phosphate;1-methyl-3-pentylimidazol-1-ium
SMILESCCCCCn1cc[n+](C)c1.CCCOP(=O)([O-])OCCC
InChIInChI=1S/C9H17N2.C6H15O4P/c1-3-4-5-6-11-8-7-10(2)9-11;1-3-5-9-11(7,8)10-6-4-2/h7-9H,3-6H2,1-2H3;3-6H2,1-2H3,(H,7,8)/q+1;/p-1
InChIKeyUDFQMRCRHONSTN-UHFFFAOYSA-M
XLogP2.81
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.81
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-octylimidazol-1-ium
CID 89414402
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
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236
1-dotetracontyl-3-methylimidazol-3-ium chloride
CID 141281431
1-heptyl-3-methylimidazol-3-ium chloride
CID 87431779
1-icosyl-3-methylimidazol-3-ium bromide
CID 141143655
1-methyl-3-nonadecylimidazol-1-ium chloride
CID 10452646
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
1-butyl-3-methylimidazol-3-ium;fluoro hydrogen phosphate
CID 173257218

Frequently Asked Questions

What is the IUPAC name of dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium?
The IUPAC name of dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium (CID 89414213) is dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium.
What is the SMILES notation for dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium?
The canonical SMILES for dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium is CCCCCn1cc[n+](C)c1.CCCOP(=O)([O-])OCCC.
What is the InChIKey of dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium?
The InChIKey is UDFQMRCRHONSTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17N2.C6H15O4P/c1-3-4-5-6-11-8-7-10(2)9-11;1-3-5-9-11(7,8)10-6-4-2/h7-9H,3-6H2,1-2H3;3-6H2,1-2H3,(H,7,8)/q+1;/p-1.
What are the key properties of dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium?
dipropyl phosphate;1-methyl-3-pentylimidazol-1-ium has a molecular weight of 334.40 g/mol, XLogP of 2.81, 10 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-pentylimidazol-1-ium is sourced from PubChem (CID 89414213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).