3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate

C16H35N2O4P — CID 77134628

IUPAC3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate
SMILESCCCCN1C=C[NH+](C)C1.CCCCOP(=O)([O-])OCCCC
InChIInChI=1S/C8H16N2.C8H19O4P/c1-3-4-5-10-7-6-9(2)8-10;1-3-5-7-11-13(9,10)12-8-6-4-2/h6-7H,3-5,8H2,1-2H3;3-8H2,1-2H3,(H,9,10)
InChIKeyHHHBEVPEYINXHC-UHFFFAOYSA-N
MW350.44 g/mol
LogP2.13
Rot. Bonds11

About 3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate

3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate (PubChem CID 77134628) has the molecular formula C16H35N2O4P and a molecular weight of 350.44 g/mol. Its IUPAC name is 3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate.

Molecular Properties

Compound Name3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate
PubChem CID77134628
Molecular FormulaC16H35N2O4P
Molecular Weight350.44 g/mol
Exact Mass350.23
IUPAC Name3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate
SMILESCCCCN1C=C[NH+](C)C1.CCCCOP(=O)([O-])OCCCC
InChIInChI=1S/C8H16N2.C8H19O4P/c1-3-4-5-10-7-6-9(2)8-10;1-3-5-7-11-13(9,10)12-8-6-4-2/h6-7H,3-5,8H2,1-2H3;3-8H2,1-2H3,(H,9,10)
InChIKeyHHHBEVPEYINXHC-UHFFFAOYSA-N
XLogP2.13
TPSA66.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

magnesium dibutyl phosphate
CID 21400580
methanesulfonate;1-methyl-3-propyl-1,2-dihydroimidazol-1-ium
CID 77134620
butyl propyl phosphate;nickel
CID 88805143
zinc bis(dinonyl phosphate)
CID 87237924
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
disodium bis(dioctadecyl phosphate)
CID 172826116
beryllium bis(dihexadecyl phosphate)
CID 102241208
chromium(2+);dihexyl phosphate
CID 18626712

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate?
The IUPAC name of 3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate (CID 77134628) is 3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate.
What is the SMILES notation for 3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate?
The canonical SMILES for 3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate is CCCCN1C=C[NH+](C)C1.CCCCOP(=O)([O-])OCCCC.
What is the InChIKey of 3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate?
The InChIKey is HHHBEVPEYINXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2.C8H19O4P/c1-3-4-5-10-7-6-9(2)8-10;1-3-5-7-11-13(9,10)12-8-6-4-2/h6-7H,3-5,8H2,1-2H3;3-8H2,1-2H3,(H,9,10).
What are the key properties of 3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate?
3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate has a molecular weight of 350.44 g/mol, XLogP of 2.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-methyl-1,2-dihydroimidazol-1-ium;dibutyl phosphate is sourced from PubChem (CID 77134628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).