1-butyl-2-phenyl-3-tetradecylimidazol-3-ium

C27H45N2+ — CID 87811205

IUPAC1-butyl-2-phenyl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1-c1ccccc1
InChIInChI=1S/C27H45N2/c1-3-5-7-8-9-10-11-12-13-14-15-19-23-29-25-24-28(22-6-4-2)27(29)26-20-17-16-18-21-26/h16-18,20-21,24-25H,3-15,19,22-23H2,1-2H3/q+1
InChIKeyZUUMCZBOHCEOHK-UHFFFAOYSA-N
MW397.67 g/mol
LogP7.94
Rot. Bonds17

About 1-butyl-2-phenyl-3-tetradecylimidazol-3-ium

1-butyl-2-phenyl-3-tetradecylimidazol-3-ium (PubChem CID 87811205) has the molecular formula C27H45N2+ and a molecular weight of 397.67 g/mol. Its IUPAC name is 1-butyl-2-phenyl-3-tetradecylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-2-phenyl-3-tetradecylimidazol-3-ium
PubChem CID87811205
Molecular FormulaC27H45N2+
Molecular Weight397.67 g/mol
Exact Mass397.36
IUPAC Name1-butyl-2-phenyl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(CCCC)c1-c1ccccc1
InChIInChI=1S/C27H45N2/c1-3-5-7-8-9-10-11-12-13-14-15-19-23-29-25-24-28(22-6-4-2)27(29)26-20-17-16-18-21-26/h16-18,20-21,24-25H,3-15,19,22-23H2,1-2H3/q+1
InChIKeyZUUMCZBOHCEOHK-UHFFFAOYSA-N
XLogP7.94
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.67
LogP ≤ 57.94
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

1-dodecyl-3-pentadecyl-2-phenylimidazol-3-ium
CID 87805437
1-decyl-2-phenyl-3-tridecylimidazol-3-ium
CID 87811425
1-heptyl-3-nonyl-2-phenylimidazol-1-ium
CID 87811198
1-nonadecyl-3-octyl-2-phenylimidazol-1-ium
CID 87897127
1-butyl-2-phenyl-3-propylimidazol-3-ium
CID 87806306
1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87808151
1-benzyl-3-heptyl-2-phenylimidazol-1-ium
CID 87811611
1-butyl-3-ethyl-2-phenylimidazol-1-ium
CID 87808248
1-hexadecyl-2-(1-hexadecyl-3-nonadecylimidazol-3-ium-2-yl)-3-octadecylimidazol-3-ium
CID 90751496
1-heptyl-3-nonadecyl-2-(1-nonadecyl-3-octylimidazol-1-ium-2-yl)imidazol-1-ium
CID 91388289
1-heptadecyl-2-(1-heptadecyl-3-heptylimidazol-3-ium-2-yl)-3-octylimidazol-1-ium
CID 91510858
1-dodecyl-3-(octylsulfanylmethyl)-2-phenylimidazol-3-ium
CID 10074945

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-phenyl-3-tetradecylimidazol-3-ium?
The IUPAC name of 1-butyl-2-phenyl-3-tetradecylimidazol-3-ium (CID 87811205) is 1-butyl-2-phenyl-3-tetradecylimidazol-3-ium.
What is the SMILES notation for 1-butyl-2-phenyl-3-tetradecylimidazol-3-ium?
The canonical SMILES for 1-butyl-2-phenyl-3-tetradecylimidazol-3-ium is CCCCCCCCCCCCCC[n+]1ccn(CCCC)c1-c1ccccc1.
What is the InChIKey of 1-butyl-2-phenyl-3-tetradecylimidazol-3-ium?
The InChIKey is ZUUMCZBOHCEOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45N2/c1-3-5-7-8-9-10-11-12-13-14-15-19-23-29-25-24-28(22-6-4-2)27(29)26-20-17-16-18-21-26/h16-18,20-21,24-25H,3-15,19,22-23H2,1-2H3/q+1.
What are the key properties of 1-butyl-2-phenyl-3-tetradecylimidazol-3-ium?
1-butyl-2-phenyl-3-tetradecylimidazol-3-ium has a molecular weight of 397.67 g/mol, XLogP of 7.94, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-phenyl-3-tetradecylimidazol-3-ium is sourced from PubChem (CID 87811205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).