3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium

C21H18ClN2O+ — CID 5084583

IUPAC3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium
SMILESClc1ccc(OCc2[nH]c3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C21H17ClN2O/c22-17-10-12-18(13-11-17)25-15-21-23-19-8-4-5-9-20(19)24(21)14-16-6-2-1-3-7-16/h1-13H,14-15H2/p+1
InChIKeyVNOJQXZUQYWAJF-UHFFFAOYSA-O
MW349.84 g/mol
LogP4.74
Rot. Bonds5

About 3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium

3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium (PubChem CID 5084583) has the molecular formula C21H18ClN2O+ and a molecular weight of 349.84 g/mol. Its IUPAC name is 3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium
PubChem CID5084583
Molecular FormulaC21H18ClN2O+
Molecular Weight349.84 g/mol
Exact Mass349.11
IUPAC Name3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium
SMILESClc1ccc(OCc2[nH]c3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C21H17ClN2O/c22-17-10-12-18(13-11-17)25-15-21-23-19-8-4-5-9-20(19)24(21)14-16-6-2-1-3-7-16/h1-13H,14-15H2/p+1
InChIKeyVNOJQXZUQYWAJF-UHFFFAOYSA-O
XLogP4.74
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 54.74
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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Related Compounds

3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
CID 4743690
3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium
CID 5212215
2-(phenoxymethyl)-3-prop-2-enyl-1H-benzimidazol-3-ium
CID 3629635
2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium
CID 4747111
3-[2-(4-chlorophenoxy)ethyl]-2-methyl-1H-benzimidazol-3-ium
CID 3339744
3-(3-methylbutyl)-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
CID 4105712
2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium
CID 5072325
3-(2-methylpropyl)-2-(naphthalen-2-yloxymethyl)-1H-benzimidazol-3-ium
CID 4740083
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
1-chloro-4-[(4-phenoxyphenoxy)methyl]benzene
CID 54171722
5-benzylsulfanyl-4-[(4-chlorophenoxy)methyl]-1-methyltriazole
CID 118985357
3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium
CID 4746900

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium?
The IUPAC name of 3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium (CID 5084583) is 3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium?
The canonical SMILES for 3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium is Clc1ccc(OCc2[nH]c3ccccc3[n+]2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium?
The InChIKey is VNOJQXZUQYWAJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H17ClN2O/c22-17-10-12-18(13-11-17)25-15-21-23-19-8-4-5-9-20(19)24(21)14-16-6-2-1-3-7-16/h1-13H,14-15H2/p+1.
What are the key properties of 3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium?
3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium has a molecular weight of 349.84 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(4-chlorophenoxy)methyl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 5084583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).