1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium

C13H16ClN2O+ — CID 125115304

IUPAC1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium
SMILESCCOCn1cc[n+](Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H16ClN2O/c1-2-17-11-16-8-7-15(10-16)9-12-3-5-13(14)6-4-12/h3-8,10H,2,9,11H2,1H3/q+1
InChIKeyFUMCZWMFWOKQAC-UHFFFAOYSA-N
MW251.74 g/mol
LogP2.47
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium

1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium (PubChem CID 125115304) has the molecular formula C13H16ClN2O+ and a molecular weight of 251.74 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium
PubChem CID125115304
Molecular FormulaC13H16ClN2O+
Molecular Weight251.74 g/mol
Exact Mass251.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium
SMILESCCOCn1cc[n+](Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C13H16ClN2O/c1-2-17-11-16-8-7-15(10-16)9-12-3-5-13(14)6-4-12/h3-8,10H,2,9,11H2,1H3/q+1
InChIKeyFUMCZWMFWOKQAC-UHFFFAOYSA-N
XLogP2.47
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium (CID 125115304) is 1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium is CCOCn1cc[n+](Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium?
The InChIKey is FUMCZWMFWOKQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN2O/c1-2-17-11-16-8-7-15(10-16)9-12-3-5-13(14)6-4-12/h3-8,10H,2,9,11H2,1H3/q+1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium?
1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium has a molecular weight of 251.74 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(ethoxymethyl)imidazol-1-ium is sourced from PubChem (CID 125115304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).