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

C22H21N2O+ — CID 4743690

IUPAC3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
SMILESCc1ccc(OCc2[nH]c3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C22H20N2O/c1-17-11-13-19(14-12-17)25-16-22-23-20-9-5-6-10-21(20)24(22)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3/p+1
InChIKeyXKBYZWVSZHLMEO-UHFFFAOYSA-O
MW329.42 g/mol
LogP4.39
Rot. Bonds5

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

3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium (PubChem CID 4743690) has the molecular formula C22H21N2O+ and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
PubChem CID4743690
Molecular FormulaC22H21N2O+
Molecular Weight329.42 g/mol
Exact Mass329.16
IUPAC Name3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
SMILESCc1ccc(OCc2[nH]c3ccccc3[n+]2Cc2ccccc2)cc1
InChIInChI=1S/C22H20N2O/c1-17-11-13-19(14-12-17)25-16-22-23-20-9-5-6-10-21(20)24(22)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3/p+1
InChIKeyXKBYZWVSZHLMEO-UHFFFAOYSA-O
XLogP4.39
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.39
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-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium?
The IUPAC name of 3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium (CID 4743690) is 3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium.
What is the SMILES notation for 3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium?
The canonical SMILES for 3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium is Cc1ccc(OCc2[nH]c3ccccc3[n+]2Cc2ccccc2)cc1.
What is the InChIKey of 3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium?
The InChIKey is XKBYZWVSZHLMEO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20N2O/c1-17-11-13-19(14-12-17)25-16-22-23-20-9-5-6-10-21(20)24(22)15-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3/p+1.
What are the key properties of 3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium?
3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium has a molecular weight of 329.42 g/mol, XLogP of 4.39, 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-methylphenoxy)methyl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 4743690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).