2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium

C22H21N2O+ — CID 3404108

IUPAC2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium
SMILESCOc1ccc(-c2[nH]c3ccccc3[n+]2Cc2cccc(C)c2)cc1
InChIInChI=1S/C22H20N2O/c1-16-6-5-7-17(14-16)15-24-21-9-4-3-8-20(21)23-22(24)18-10-12-19(25-2)13-11-18/h3-14H,15H2,1-2H3/p+1
InChIKeyFETLHISZQKYKLX-UHFFFAOYSA-O
MW329.42 g/mol
LogP4.49
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium

2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium (PubChem CID 3404108) has the molecular formula C22H21N2O+ and a molecular weight of 329.42 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium
PubChem CID3404108
Molecular FormulaC22H21N2O+
Molecular Weight329.42 g/mol
Exact Mass329.16
IUPAC Name2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium
SMILESCOc1ccc(-c2[nH]c3ccccc3[n+]2Cc2cccc(C)c2)cc1
InChIInChI=1S/C22H20N2O/c1-16-6-5-7-17(14-16)15-24-21-9-4-3-8-20(21)23-22(24)18-10-12-19(25-2)13-11-18/h3-14H,15H2,1-2H3/p+1
InChIKeyFETLHISZQKYKLX-UHFFFAOYSA-O
XLogP4.49
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 54.49
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
2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium
CID 4747111
2,6-dimethyl-1-[(3-methylphenyl)methyl]pyridin-1-ium bromide
CID 160843183
1,3-dibenzyl-2-(4-methoxyphenyl)benzimidazol-3-ium
CID 3113694
anisole;ethane;ethylbenzene;toluene
CID 91215230
2-(furan-2-yl)-3-[2-(4-methylphenoxy)ethyl]-1H-benzimidazol-3-ium
CID 5233429
1-(4-methoxyphenyl)-2-(3-methylphenyl)ethanol
CID 60798818
2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 673905
1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid
CID 3839323
1,3-diethylbenzene;1,4-diethylbenzene;1,4-dimethoxybenzene;1-ethyl-4-methoxybenzene;1-methoxy-4-(4-methoxyphenyl)benzene;pentahydrate
CID 159257334
2-(6-methoxynaphthalen-2-yl)-1H-benzimidazole
CID 56925290
2-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]ethanamine
CID 2063770

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium?
The IUPAC name of 2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium (CID 3404108) is 2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium?
The canonical SMILES for 2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium is COc1ccc(-c2[nH]c3ccccc3[n+]2Cc2cccc(C)c2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium?
The InChIKey is FETLHISZQKYKLX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20N2O/c1-16-6-5-7-17(14-16)15-24-21-9-4-3-8-20(21)23-22(24)18-10-12-19(25-2)13-11-18/h3-14H,15H2,1-2H3/p+1.
What are the key properties of 2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium?
2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium has a molecular weight of 329.42 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-[(3-methylphenyl)methyl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 3404108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).