1-butyl-1-methylimidazol-1-ium;dibutyl phosphate

C16H33N2O4P — CID 69040264

IUPAC1-butyl-1-methylimidazol-1-ium;dibutyl phosphate
SMILESCCCCOP(=O)([O-])OCCCC.CCCC[N+]1(C)C=CN=C1
InChIInChI=1S/C8H15N2.C8H19O4P/c1-3-4-6-10(2)7-5-9-8-10;1-3-5-7-11-13(9,10)12-8-6-4-2/h5,7-8H,3-4,6H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyHILZGNVGODTJOF-UHFFFAOYSA-M
MW348.42 g/mol
LogP3.83
Rot. Bonds11

About 1-butyl-1-methylimidazol-1-ium;dibutyl phosphate

1-butyl-1-methylimidazol-1-ium;dibutyl phosphate (PubChem CID 69040264) has the molecular formula C16H33N2O4P and a molecular weight of 348.42 g/mol. Its IUPAC name is 1-butyl-1-methylimidazol-1-ium;dibutyl phosphate.

Molecular Properties

Compound Name1-butyl-1-methylimidazol-1-ium;dibutyl phosphate
PubChem CID69040264
Molecular FormulaC16H33N2O4P
Molecular Weight348.42 g/mol
Exact Mass348.22
IUPAC Name1-butyl-1-methylimidazol-1-ium;dibutyl phosphate
SMILESCCCCOP(=O)([O-])OCCCC.CCCC[N+]1(C)C=CN=C1
InChIInChI=1S/C8H15N2.C8H19O4P/c1-3-4-6-10(2)7-5-9-8-10;1-3-5-7-11-13(9,10)12-8-6-4-2/h5,7-8H,3-4,6H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyHILZGNVGODTJOF-UHFFFAOYSA-M
XLogP3.83
TPSA70.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.83
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_2', 'substructure': 'N/A'}

Analyze 1-butyl-1-methylimidazol-1-ium;dibutyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-methylpyrrol-1-ium-1-yl)ethyl octadecyl phosphate
CID 58922708
magnesium dibutyl phosphate
CID 21400580
butyl propyl phosphate;nickel
CID 88805143
dibutyl phosphate;tetramethylphosphanium
CID 87474476
sodium butyl decyl phosphate
CID 174997110
dipentyl phosphate;nickel(2+)
CID 22743882
diicosyl phosphate
CID 21219883
dibutyl phosphate;tetraethylazanium
CID 156853023
2-[decoxy(oxido)phosphoryl]oxyethyl decyl phosphate
CID 102130313
azanium didecyl phosphate
CID 157179907
disodium bis(dioctadecyl phosphate)
CID 172826116
zinc bis(dinonyl phosphate)
CID 87237924

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-methylimidazol-1-ium;dibutyl phosphate?
The IUPAC name of 1-butyl-1-methylimidazol-1-ium;dibutyl phosphate (CID 69040264) is 1-butyl-1-methylimidazol-1-ium;dibutyl phosphate.
What is the SMILES notation for 1-butyl-1-methylimidazol-1-ium;dibutyl phosphate?
The canonical SMILES for 1-butyl-1-methylimidazol-1-ium;dibutyl phosphate is CCCCOP(=O)([O-])OCCCC.CCCC[N+]1(C)C=CN=C1.
What is the InChIKey of 1-butyl-1-methylimidazol-1-ium;dibutyl phosphate?
The InChIKey is HILZGNVGODTJOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.C8H19O4P/c1-3-4-6-10(2)7-5-9-8-10;1-3-5-7-11-13(9,10)12-8-6-4-2/h5,7-8H,3-4,6H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1.
What are the key properties of 1-butyl-1-methylimidazol-1-ium;dibutyl phosphate?
1-butyl-1-methylimidazol-1-ium;dibutyl phosphate has a molecular weight of 348.42 g/mol, XLogP of 3.83, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-methylimidazol-1-ium;dibutyl phosphate is sourced from PubChem (CID 69040264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).