ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate

C26H41N2O2+ — CID 139253077

IUPACethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate
SMILESCCCCCCCCCCCCCC[n+]1ccn(-c2ccc(C(=O)OCC)cc2)c1
InChIInChI=1S/C26H41N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-27-21-22-28(23-27)25-18-16-24(17-19-25)26(29)30-4-2/h16-19,21-23H,3-15,20H2,1-2H3/q+1
InChIKeyCHUMVNRZJDIUPT-UHFFFAOYSA-N
MW413.63 g/mol
LogP6.64
Rot. Bonds16

About ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate

ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate (PubChem CID 139253077) has the molecular formula C26H41N2O2+ and a molecular weight of 413.63 g/mol. Its IUPAC name is ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate
PubChem CID139253077
Molecular FormulaC26H41N2O2+
Molecular Weight413.63 g/mol
Exact Mass413.32
IUPAC Nameethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate
SMILESCCCCCCCCCCCCCC[n+]1ccn(-c2ccc(C(=O)OCC)cc2)c1
InChIInChI=1S/C26H41N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-27-21-22-28(23-27)25-18-16-24(17-19-25)26(29)30-4-2/h16-19,21-23H,3-15,20H2,1-2H3/q+1
InChIKeyCHUMVNRZJDIUPT-UHFFFAOYSA-N
XLogP6.64
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate?
The IUPAC name of ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate (CID 139253077) is ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate?
The canonical SMILES for ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate is CCCCCCCCCCCCCC[n+]1ccn(-c2ccc(C(=O)OCC)cc2)c1.
What is the InChIKey of ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate?
The InChIKey is CHUMVNRZJDIUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-27-21-22-28(23-27)25-18-16-24(17-19-25)26(29)30-4-2/h16-19,21-23H,3-15,20H2,1-2H3/q+1.
What are the key properties of ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate?
ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate has a molecular weight of 413.63 g/mol, XLogP of 6.64, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-tetradecylimidazol-3-ium-1-yl)benzoate is sourced from PubChem (CID 139253077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).