1,2-dibutyl-3-tetradecylimidazol-3-ium

C25H49N2+ — CID 87808211

IUPAC1,2-dibutyl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1CCCC
InChIInChI=1S/C25H49N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-27-24-23-26(21-9-6-3)25(27)20-8-5-2/h23-24H,4-22H2,1-3H3/q+1
InChIKeyJDAVOIWKRPLVSI-UHFFFAOYSA-N
MW377.68 g/mol
LogP7.62
Rot. Bonds19

About 1,2-dibutyl-3-tetradecylimidazol-3-ium

1,2-dibutyl-3-tetradecylimidazol-3-ium (PubChem CID 87808211) has the molecular formula C25H49N2+ and a molecular weight of 377.68 g/mol. Its IUPAC name is 1,2-dibutyl-3-tetradecylimidazol-3-ium.

Molecular Properties

Compound Name1,2-dibutyl-3-tetradecylimidazol-3-ium
PubChem CID87808211
Molecular FormulaC25H49N2+
Molecular Weight377.68 g/mol
Exact Mass377.39
IUPAC Name1,2-dibutyl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1CCCC
InChIInChI=1S/C25H49N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-27-24-23-26(21-9-6-3)25(27)20-8-5-2/h23-24H,4-22H2,1-3H3/q+1
InChIKeyJDAVOIWKRPLVSI-UHFFFAOYSA-N
XLogP7.62
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.68
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87807992
1-butyl-2,3-diheptylimidazol-3-ium
CID 87806899
1-butyl-3-dodecyl-2-tridecylimidazol-3-ium
CID 87805287
1-butyl-3-pentyl-2-undecylimidazol-3-ium
CID 87806002
1-butyl-3-octadecyl-2-tridecylimidazol-3-ium
CID 87808571
1-butyl-3-hexadecyl-2-nonadecylimidazol-3-ium
CID 87806398
1-butyl-2-decyl-3-tridecylimidazol-3-ium
CID 87808183
2-butyl-1-heptadecyl-3-octylimidazol-1-ium
CID 87806522
1-butyl-3-hexadecyl-2-tetradecylimidazol-3-ium
CID 87807977
2-butyl-1-decyl-3-pentylimidazol-3-ium
CID 87806328
2-butyl-1-heptadecyl-3-pentadecylimidazol-3-ium
CID 87807575
1-butyl-3-heptyl-2-undecylimidazol-3-ium
CID 87807212

Frequently Asked Questions

What is the IUPAC name of 1,2-dibutyl-3-tetradecylimidazol-3-ium?
The IUPAC name of 1,2-dibutyl-3-tetradecylimidazol-3-ium (CID 87808211) is 1,2-dibutyl-3-tetradecylimidazol-3-ium.
What is the SMILES notation for 1,2-dibutyl-3-tetradecylimidazol-3-ium?
The canonical SMILES for 1,2-dibutyl-3-tetradecylimidazol-3-ium is CCCCCCCCCCCCCC[n+]1ccn(CCCC)c1CCCC.
What is the InChIKey of 1,2-dibutyl-3-tetradecylimidazol-3-ium?
The InChIKey is JDAVOIWKRPLVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-22-27-24-23-26(21-9-6-3)25(27)20-8-5-2/h23-24H,4-22H2,1-3H3/q+1.
What are the key properties of 1,2-dibutyl-3-tetradecylimidazol-3-ium?
1,2-dibutyl-3-tetradecylimidazol-3-ium has a molecular weight of 377.68 g/mol, XLogP of 7.62, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dibutyl-3-tetradecylimidazol-3-ium is sourced from PubChem (CID 87808211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).