1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate

C27H55N2O4P — CID 86677014

IUPAC1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate
SMILESCCCCCCCCCCCC[n+]1ccn(CCCC)c1.CCCCOP(=O)([O-])OCCCC
InChIInChI=1S/C19H37N2.C8H19O4P/c1-3-5-7-8-9-10-11-12-13-14-16-21-18-17-20(19-21)15-6-4-2;1-3-5-7-11-13(9,10)12-8-6-4-2/h17-19H,3-16H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyQCODMXSAVZFYCK-UHFFFAOYSA-M
MW502.72 g/mol
LogP7.58
Rot. Bonds22

About 1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate

1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate (PubChem CID 86677014) has the molecular formula C27H55N2O4P and a molecular weight of 502.72 g/mol. Its IUPAC name is 1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate.

Molecular Properties

Compound Name1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate
PubChem CID86677014
Molecular FormulaC27H55N2O4P
Molecular Weight502.72 g/mol
Exact Mass502.39
IUPAC Name1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate
SMILESCCCCCCCCCCCC[n+]1ccn(CCCC)c1.CCCCOP(=O)([O-])OCCCC
InChIInChI=1S/C19H37N2.C8H19O4P/c1-3-5-7-8-9-10-11-12-13-14-16-21-18-17-20(19-21)15-6-4-2;1-3-5-7-11-13(9,10)12-8-6-4-2/h17-19H,3-16H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1
InChIKeyQCODMXSAVZFYCK-UHFFFAOYSA-M
XLogP7.58
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.72
LogP ≤ 57.58
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

dibutyl phosphate;1-ethyl-3-octylimidazol-3-ium
CID 89414254
dipropyl phosphate;1-ethyl-3-heptylimidazol-3-ium
CID 89414298
1-butyl-3-ethylimidazol-1-ium;dibutyl phosphate
CID 86677013
1-butyl-3-nonadecylimidazol-3-ium
CID 87809769
1-butyl-3-octylimidazol-3-ium iodide
CID 141228850
1-butyl-3-octylimidazol-3-ium bromide
CID 138617343
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
dipropyl phosphate;1-methyl-3-octylimidazol-1-ium
CID 89414402

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate?
The IUPAC name of 1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate (CID 86677014) is 1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate.
What is the SMILES notation for 1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate?
The canonical SMILES for 1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate is CCCCCCCCCCCC[n+]1ccn(CCCC)c1.CCCCOP(=O)([O-])OCCCC.
What is the InChIKey of 1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate?
The InChIKey is QCODMXSAVZFYCK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H37N2.C8H19O4P/c1-3-5-7-8-9-10-11-12-13-14-16-21-18-17-20(19-21)15-6-4-2;1-3-5-7-11-13(9,10)12-8-6-4-2/h17-19H,3-16H2,1-2H3;3-8H2,1-2H3,(H,9,10)/q+1;/p-1.
What are the key properties of 1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate?
1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate has a molecular weight of 502.72 g/mol, XLogP of 7.58, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-dodecylimidazol-3-ium;dibutyl phosphate is sourced from PubChem (CID 86677014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).