3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium

C18H18ClN2O+ — CID 71295756

IUPAC3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium
SMILESCc1cc(Oc2cccc(C[n+]3cc[nH]c3)c2)cc(C)c1Cl
InChIInChI=1S/C18H17ClN2O/c1-13-8-17(9-14(2)18(13)19)22-16-5-3-4-15(10-16)11-21-7-6-20-12-21/h3-10,12H,11H2,1-2H3/p+1
InChIKeyKRDUMXYLMIWMMP-UHFFFAOYSA-O
MW313.81 g/mol
LogP4.41
Rot. Bonds4

About 3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium

3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium (PubChem CID 71295756) has the molecular formula C18H18ClN2O+ and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium
PubChem CID71295756
Molecular FormulaC18H18ClN2O+
Molecular Weight313.81 g/mol
Exact Mass313.11
IUPAC Name3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium
SMILESCc1cc(Oc2cccc(C[n+]3cc[nH]c3)c2)cc(C)c1Cl
InChIInChI=1S/C18H17ClN2O/c1-13-8-17(9-14(2)18(13)19)22-16-5-3-4-15(10-16)11-21-7-6-20-12-21/h3-10,12H,11H2,1-2H3/p+1
InChIKeyKRDUMXYLMIWMMP-UHFFFAOYSA-O
XLogP4.41
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium?
The IUPAC name of 3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium (CID 71295756) is 3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium.
What is the SMILES notation for 3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium?
The canonical SMILES for 3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium is Cc1cc(Oc2cccc(C[n+]3cc[nH]c3)c2)cc(C)c1Cl.
What is the InChIKey of 3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium?
The InChIKey is KRDUMXYLMIWMMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H17ClN2O/c1-13-8-17(9-14(2)18(13)19)22-16-5-3-4-15(10-16)11-21-7-6-20-12-21/h3-10,12H,11H2,1-2H3/p+1.
What are the key properties of 3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium?
3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium has a molecular weight of 313.81 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chloro-3,5-dimethylphenoxy)phenyl]methyl]-1H-imidazol-3-ium is sourced from PubChem (CID 71295756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).