2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium

C21H33N2+ — CID 87808292

IUPAC2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium
SMILESCCCCCCc1n(CCCc2ccccc2)cc[n+]1CCC
InChIInChI=1S/C21H33N2/c1-3-5-6-10-15-21-22(16-4-2)18-19-23(21)17-11-14-20-12-8-7-9-13-20/h7-9,12-13,18-19H,3-6,10-11,14-17H2,1-2H3/q+1
InChIKeyFTHOYHBHFJHNNL-UHFFFAOYSA-N
MW313.51 g/mol
LogP4.94
Rot. Bonds11

About 2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium

2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium (PubChem CID 87808292) has the molecular formula C21H33N2+ and a molecular weight of 313.51 g/mol. Its IUPAC name is 2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium.

Molecular Properties

Compound Name2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium
PubChem CID87808292
Molecular FormulaC21H33N2+
Molecular Weight313.51 g/mol
Exact Mass313.26
IUPAC Name2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium
SMILESCCCCCCc1n(CCCc2ccccc2)cc[n+]1CCC
InChIInChI=1S/C21H33N2/c1-3-5-6-10-15-21-22(16-4-2)18-19-23(21)17-11-14-20-12-8-7-9-13-20/h7-9,12-13,18-19H,3-6,10-11,14-17H2,1-2H3/q+1
InChIKeyFTHOYHBHFJHNNL-UHFFFAOYSA-N
XLogP4.94
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.94
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

2-heptadecyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium
CID 87897316
1-decyl-2-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896740
1-(3-phenylpropyl)-3-tetradecyl-2-tridecylimidazol-1-ium
CID 87897217
2-nonadecyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
CID 87809616
2-decyl-1-dodecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87809005
1-decyl-2-hexadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87806574
2-heptyl-1-(3-phenylpropyl)-3-undecylimidazol-1-ium
CID 87808628
1-hexyl-2-nonadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87896317
1-octadecyl-3-(3-phenylpropyl)-2-undecylimidazol-3-ium
CID 87811505
2-dodecyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87810706
2-heptyl-1-pentadecyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87811548
1-heptyl-3-(3-phenylpropyl)-2-tetradecylimidazol-3-ium
CID 87897104

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium?
The IUPAC name of 2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium (CID 87808292) is 2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium.
What is the SMILES notation for 2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium?
The canonical SMILES for 2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium is CCCCCCc1n(CCCc2ccccc2)cc[n+]1CCC.
What is the InChIKey of 2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium?
The InChIKey is FTHOYHBHFJHNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2/c1-3-5-6-10-15-21-22(16-4-2)18-19-23(21)17-11-14-20-12-8-7-9-13-20/h7-9,12-13,18-19H,3-6,10-11,14-17H2,1-2H3/q+1.
What are the key properties of 2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium?
2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium has a molecular weight of 313.51 g/mol, XLogP of 4.94, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1-(3-phenylpropyl)-3-propylimidazol-3-ium is sourced from PubChem (CID 87808292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).