1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium

C17H19N2O+ — CID 118796414

IUPAC1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium
SMILESCOCn1c[n+](Cc2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C17H19N2O/c1-14-7-9-15(10-8-14)11-18-12-19(13-20-2)17-6-4-3-5-16(17)18/h3-10,12H,11,13H2,1-2H3/q+1
InChIKeySBUCWHCWKNNFOL-UHFFFAOYSA-N
MW267.35 g/mol
LogP2.89
Rot. Bonds4

About 1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium

1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium (PubChem CID 118796414) has the molecular formula C17H19N2O+ and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium.

Molecular Properties

Compound Name1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium
PubChem CID118796414
Molecular FormulaC17H19N2O+
Molecular Weight267.35 g/mol
Exact Mass267.15
IUPAC Name1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium
SMILESCOCn1c[n+](Cc2ccc(C)cc2)c2ccccc21
InChIInChI=1S/C17H19N2O/c1-14-7-9-15(10-8-14)11-18-12-19(13-20-2)17-6-4-3-5-16(17)18/h3-10,12H,11,13H2,1-2H3/q+1
InChIKeySBUCWHCWKNNFOL-UHFFFAOYSA-N
XLogP2.89
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(4-methylphenyl)methyl]benzimidazol-1-ium chloride
CID 146109991
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride
CID 10545631
1-benzyl-3-(cycloheptyloxymethyl)benzimidazol-1-ium chloride
CID 10547173
1-butyl-3-[(4-chlorophenyl)methyl]benzimidazol-3-ium
CID 91824736
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
1-[(4-bromophenyl)methyl]-3-butylbenzimidazol-1-ium bromide
CID 146109937
1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
1-benzyl-3-[[4-(trifluoromethyl)phenyl]methyl]benzimidazol-1-ium
CID 5139962

Frequently Asked Questions

What is the IUPAC name of 1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium?
The IUPAC name of 1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium (CID 118796414) is 1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium.
What is the SMILES notation for 1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium?
The canonical SMILES for 1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium is COCn1c[n+](Cc2ccc(C)cc2)c2ccccc21.
What is the InChIKey of 1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium?
The InChIKey is SBUCWHCWKNNFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2O/c1-14-7-9-15(10-8-14)11-18-12-19(13-20-2)17-6-4-3-5-16(17)18/h3-10,12H,11,13H2,1-2H3/q+1.
What are the key properties of 1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium?
1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium has a molecular weight of 267.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-3-[(4-methylphenyl)methyl]benzimidazol-3-ium is sourced from PubChem (CID 118796414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).