1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium

C24H39N2O+ — CID 90373831

IUPAC1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2OC)c1
InChIInChI=1S/C24H39N2O/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-25-20-21-26(22-25)23-17-14-15-18-24(23)27-2/h14-15,17-18,20-22H,3-13,16,19H2,1-2H3/q+1
InChIKeyBHZLKNFDPKTFHD-UHFFFAOYSA-N
MW371.59 g/mol
LogP6.47
Rot. Bonds15

About 1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium

1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium (PubChem CID 90373831) has the molecular formula C24H39N2O+ and a molecular weight of 371.59 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium
PubChem CID90373831
Molecular FormulaC24H39N2O+
Molecular Weight371.59 g/mol
Exact Mass371.31
IUPAC Name1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2OC)c1
InChIInChI=1S/C24H39N2O/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-25-20-21-26(22-25)23-17-14-15-18-24(23)27-2/h14-15,17-18,20-22H,3-13,16,19H2,1-2H3/q+1
InChIKeyBHZLKNFDPKTFHD-UHFFFAOYSA-N
XLogP6.47
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.59
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-methoxyphenyl)-3-propylimidazol-3-ium bromide
CID 86653163
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838
1-propyl-3-(2-undecylphenyl)imidazol-1-ium
CID 87816093
1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
CID 87307264
2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol
CID 177432986
1-ethyl-3-(2-undecylphenyl)imidazol-1-ium
CID 90803658
1-heptyl-3-(4-methylphenyl)imidazol-1-ium
CID 139253073
1-(2-methylphenyl)-3-propylimidazol-3-ium
CID 58249747
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium?
The IUPAC name of 1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium (CID 90373831) is 1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium?
The canonical SMILES for 1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium is CCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2OC)c1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium?
The InChIKey is BHZLKNFDPKTFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N2O/c1-3-4-5-6-7-8-9-10-11-12-13-16-19-25-20-21-26(22-25)23-17-14-15-18-24(23)27-2/h14-15,17-18,20-22H,3-13,16,19H2,1-2H3/q+1.
What are the key properties of 1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium?
1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium has a molecular weight of 371.59 g/mol, XLogP of 6.47, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium is sourced from PubChem (CID 90373831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).