1-octyl-2-propyl-3-tetradecylimidazol-3-ium

C28H55N2+ — CID 87896102

IUPAC1-octyl-2-propyl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1CCC
InChIInChI=1S/C28H55N2/c1-4-7-9-11-13-14-15-16-17-18-20-22-25-30-27-26-29(28(30)23-6-3)24-21-19-12-10-8-5-2/h26-27H,4-25H2,1-3H3/q+1
InChIKeyHOMDUEPIVLRNRB-UHFFFAOYSA-N
MW419.76 g/mol
LogP8.79
Rot. Bonds22

About 1-octyl-2-propyl-3-tetradecylimidazol-3-ium

1-octyl-2-propyl-3-tetradecylimidazol-3-ium (PubChem CID 87896102) has the molecular formula C28H55N2+ and a molecular weight of 419.76 g/mol. Its IUPAC name is 1-octyl-2-propyl-3-tetradecylimidazol-3-ium.

Molecular Properties

Compound Name1-octyl-2-propyl-3-tetradecylimidazol-3-ium
PubChem CID87896102
Molecular FormulaC28H55N2+
Molecular Weight419.76 g/mol
Exact Mass419.44
IUPAC Name1-octyl-2-propyl-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1CCC
InChIInChI=1S/C28H55N2/c1-4-7-9-11-13-14-15-16-17-18-20-22-25-30-27-26-29(28(30)23-6-3)24-21-19-12-10-8-5-2/h26-27H,4-25H2,1-3H3/q+1
InChIKeyHOMDUEPIVLRNRB-UHFFFAOYSA-N
XLogP8.79
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.76
LogP ≤ 58.79
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-octadecyl-2-propylimidazol-3-ium
CID 87808872
1-hexadecyl-3-hexyl-2-propylimidazol-1-ium
CID 87807728
1-hexyl-3-pentadecyl-2-propylimidazol-3-ium
CID 87895898
1,3-dioctadecyl-2-propylimidazol-1-ium
CID 87807378
1-nonadecyl-3-octyl-2-propylimidazol-1-ium
CID 87812126
1-dodecyl-3-pentyl-2-propylimidazol-3-ium
CID 87811024
1-nonyl-2-propyl-3-undecylimidazol-1-ium
CID 87896962
2-propyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87897502
1-nonyl-3-octyl-2-undecylimidazol-1-ium
CID 87815801
1-decyl-2-nonadecyl-3-undecylimidazol-3-ium
CID 87896383
1,3-dihexyl-2-octylimidazol-1-ium
CID 87811646
1-heptyl-2-nonadecyl-3-tridecylimidazol-1-ium
CID 87807711

Frequently Asked Questions

What is the IUPAC name of 1-octyl-2-propyl-3-tetradecylimidazol-3-ium?
The IUPAC name of 1-octyl-2-propyl-3-tetradecylimidazol-3-ium (CID 87896102) is 1-octyl-2-propyl-3-tetradecylimidazol-3-ium.
What is the SMILES notation for 1-octyl-2-propyl-3-tetradecylimidazol-3-ium?
The canonical SMILES for 1-octyl-2-propyl-3-tetradecylimidazol-3-ium is CCCCCCCCCCCCCC[n+]1ccn(CCCCCCCC)c1CCC.
What is the InChIKey of 1-octyl-2-propyl-3-tetradecylimidazol-3-ium?
The InChIKey is HOMDUEPIVLRNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N2/c1-4-7-9-11-13-14-15-16-17-18-20-22-25-30-27-26-29(28(30)23-6-3)24-21-19-12-10-8-5-2/h26-27H,4-25H2,1-3H3/q+1.
What are the key properties of 1-octyl-2-propyl-3-tetradecylimidazol-3-ium?
1-octyl-2-propyl-3-tetradecylimidazol-3-ium has a molecular weight of 419.76 g/mol, XLogP of 8.79, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octyl-2-propyl-3-tetradecylimidazol-3-ium is sourced from PubChem (CID 87896102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).