3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium

C16H16ClN2O+ — CID 5212215

IUPAC3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium
SMILESCOCc1[nH]c2ccccc2[n+]1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O/c1-20-11-16-18-14-4-2-3-5-15(14)19(16)10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3/p+1
InChIKeyTYRPVEQXQGXVSB-UHFFFAOYSA-O
MW287.77 g/mol
LogP3.30
Rot. Bonds4

About 3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium

3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium (PubChem CID 5212215) has the molecular formula C16H16ClN2O+ and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium
PubChem CID5212215
Molecular FormulaC16H16ClN2O+
Molecular Weight287.77 g/mol
Exact Mass287.09
IUPAC Name3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium
SMILESCOCc1[nH]c2ccccc2[n+]1Cc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClN2O/c1-20-11-16-18-14-4-2-3-5-15(14)19(16)10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3/p+1
InChIKeyTYRPVEQXQGXVSB-UHFFFAOYSA-O
XLogP3.30
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 53.30
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-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium (CID 5212215) is 3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium is COCc1[nH]c2ccccc2[n+]1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium?
The InChIKey is TYRPVEQXQGXVSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15ClN2O/c1-20-11-16-18-14-4-2-3-5-15(14)19(16)10-12-6-8-13(17)9-7-12/h2-9H,10-11H2,1H3/p+1.
What are the key properties of 3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium?
3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium has a molecular weight of 287.77 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium is sourced from PubChem (CID 5212215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).