1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride

C24H39ClN2O — CID 10454048

IUPAC1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride
SMILESCCCCCCCCCCCCn1cc[n+](COCC)c1-c1ccccc1.[Cl-]
InChIInChI=1S/C24H39N2O.ClH/c1-3-5-6-7-8-9-10-11-12-16-19-25-20-21-26(22-27-4-2)24(25)23-17-14-13-15-18-23;/h13-15,17-18,20-21H,3-12,16,19,22H2,1-2H3;1H/q+1;/p-1
InChIKeyMDNXXQKOKFECOZ-UHFFFAOYSA-M
MW407.04 g/mol
LogP3.36
Rot. Bonds15

About 1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride

1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride (PubChem CID 10454048) has the molecular formula C24H39ClN2O and a molecular weight of 407.04 g/mol. Its IUPAC name is 1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride
PubChem CID10454048
Molecular FormulaC24H39ClN2O
Molecular Weight407.04 g/mol
Exact Mass406.28
IUPAC Name1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride
SMILESCCCCCCCCCCCCn1cc[n+](COCC)c1-c1ccccc1.[Cl-]
InChIInChI=1S/C24H39N2O.ClH/c1-3-5-6-7-8-9-10-11-12-16-19-25-20-21-26(22-27-4-2)24(25)23-17-14-13-15-18-23;/h13-15,17-18,20-21H,3-12,16,19,22H2,1-2H3;1H/q+1;/p-1
InChIKeyMDNXXQKOKFECOZ-UHFFFAOYSA-M
XLogP3.36
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.04
LogP ≤ 53.36
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'}

Analyze 1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride with MolForge

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

Launch Full Analysis

Related Compounds

1-(dodecoxymethyl)-3-dodecyl-2-phenylimidazol-1-ium
CID 10460146
1-dodecyl-2-phenyl-3-(phenylmethoxymethyl)imidazol-3-ium
CID 10389913
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-tetradecylimidazol-3-ium
CID 87811205
1-benzyl-3-heptyl-2-phenylimidazol-1-ium
CID 87811611
1-pentadecyl-2-phenyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87808151
1-butyl-2-phenyl-3-propylimidazol-3-ium
CID 87806306
1-(butylsulfanylmethyl)-3-dodecyl-2-phenylimidazol-1-ium
CID 10072489
1-dodecyl-3-(dodecylsulfanylmethyl)-2-phenylimidazol-3-ium
CID 10370639

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride?
The IUPAC name of 1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride (CID 10454048) is 1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride.
What is the SMILES notation for 1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride?
The canonical SMILES for 1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride is CCCCCCCCCCCCn1cc[n+](COCC)c1-c1ccccc1.[Cl-].
What is the InChIKey of 1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride?
The InChIKey is MDNXXQKOKFECOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H39N2O.ClH/c1-3-5-6-7-8-9-10-11-12-16-19-25-20-21-26(22-27-4-2)24(25)23-17-14-13-15-18-23;/h13-15,17-18,20-21H,3-12,16,19,22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride?
1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride has a molecular weight of 407.04 g/mol, XLogP of 3.36, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(ethoxymethyl)-2-phenylimidazol-3-ium chloride is sourced from PubChem (CID 10454048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).