1-butyl-3-methylimidazol-3-ium;trimethyl phosphate

C11H24N2O4P+ — CID 175119009

IUPAC1-butyl-3-methylimidazol-3-ium;trimethyl phosphate
SMILESCCCCn1cc[n+](C)c1.COP(=O)(OC)OC
InChIInChI=1S/C8H15N2.C3H9O4P/c1-3-4-5-10-7-6-9(2)8-10;1-5-8(4,6-2)7-3/h6-8H,3-5H2,1-2H3;1-3H3/q+1;
InChIKeyVSJNKCUBXZYHFQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.15
Rot. Bonds6

About 1-butyl-3-methylimidazol-3-ium;trimethyl phosphate

1-butyl-3-methylimidazol-3-ium;trimethyl phosphate (PubChem CID 175119009) has the molecular formula C11H24N2O4P+ and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-butyl-3-methylimidazol-3-ium;trimethyl phosphate.

Molecular Properties

Compound Name1-butyl-3-methylimidazol-3-ium;trimethyl phosphate
PubChem CID175119009
Molecular FormulaC11H24N2O4P+
Molecular Weight279.30 g/mol
Exact Mass279.15
IUPAC Name1-butyl-3-methylimidazol-3-ium;trimethyl phosphate
SMILESCCCCn1cc[n+](C)c1.COP(=O)(OC)OC
InChIInChI=1S/C8H15N2.C3H9O4P/c1-3-4-5-10-7-6-9(2)8-10;1-5-8(4,6-2)7-3/h6-8H,3-5H2,1-2H3;1-3H3/q+1;
InChIKeyVSJNKCUBXZYHFQ-UHFFFAOYSA-N
XLogP2.15
TPSA53.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-methylimidazol-3-ium;tetrahydrate
CID 175081123
docosakis(1-butyl-3-methylimidazol-3-ium);undecakis(fluoro-dioxido-oxo-λ5-phosphane)
CID 142702508
dimethyl phosphate;1-hexadecyl-3-methylimidazol-3-ium
CID 86677011
bis(1-butyl-3-methylimidazol-3-ium);methoxymethane;sulfate
CID 175434086
1-butyl-3-methylimidazol-3-ium;urea;chloride
CID 174948726
1-butyl-3-methylimidazol-3-ium;chloroplatinum
CID 175008486
1-butyl-3-methylimidazol-3-ium;molecular bromine;bromide
CID 11245926
1-butyl-3-methylimidazol-3-ium;fluoro hydrogen phosphate
CID 173257218
1-butyl-3-methylimidazol-3-ium;dioxo-λ5-phosphane;molybdenum;bromide
CID 174105718
1-butyl-3-methylimidazolium hexachlorophosphate
CID 139239305
hexakis(fluoro-dioxido-oxo-λ5-phosphane);dodecakis(1-methyl-3-pentylimidazol-1-ium)
CID 173063535
1-methyl-3-pentylimidazol-1-ium iodide
CID 11403236

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylimidazol-3-ium;trimethyl phosphate?
The IUPAC name of 1-butyl-3-methylimidazol-3-ium;trimethyl phosphate (CID 175119009) is 1-butyl-3-methylimidazol-3-ium;trimethyl phosphate.
What is the SMILES notation for 1-butyl-3-methylimidazol-3-ium;trimethyl phosphate?
The canonical SMILES for 1-butyl-3-methylimidazol-3-ium;trimethyl phosphate is CCCCn1cc[n+](C)c1.COP(=O)(OC)OC.
What is the InChIKey of 1-butyl-3-methylimidazol-3-ium;trimethyl phosphate?
The InChIKey is VSJNKCUBXZYHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N2.C3H9O4P/c1-3-4-5-10-7-6-9(2)8-10;1-5-8(4,6-2)7-3/h6-8H,3-5H2,1-2H3;1-3H3/q+1;.
What are the key properties of 1-butyl-3-methylimidazol-3-ium;trimethyl phosphate?
1-butyl-3-methylimidazol-3-ium;trimethyl phosphate has a molecular weight of 279.30 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylimidazol-3-ium;trimethyl phosphate is sourced from PubChem (CID 175119009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).