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

C17H19N2O+ — CID 4747111

IUPAC2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium
SMILESCOCc1[nH]c2ccccc2[n+]1Cc1ccc(C)cc1
InChIInChI=1S/C17H18N2O/c1-13-7-9-14(10-8-13)11-19-16-6-4-3-5-15(16)18-17(19)12-20-2/h3-10H,11-12H2,1-2H3/p+1
InChIKeyBNZRROPVEYYWSB-UHFFFAOYSA-O
MW267.35 g/mol
LogP2.96
Rot. Bonds4

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

2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium (PubChem CID 4747111) has the molecular formula C17H19N2O+ and a molecular weight of 267.35 g/mol. Its IUPAC name is 2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium
PubChem CID4747111
Molecular FormulaC17H19N2O+
Molecular Weight267.35 g/mol
Exact Mass267.15
IUPAC Name2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium
SMILESCOCc1[nH]c2ccccc2[n+]1Cc1ccc(C)cc1
InChIInChI=1S/C17H18N2O/c1-13-7-9-14(10-8-13)11-19-16-6-4-3-5-15(16)18-17(19)12-20-2/h3-10H,11-12H2,1-2H3/p+1
InChIKeyBNZRROPVEYYWSB-UHFFFAOYSA-O
XLogP2.96
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.96
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 2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium?
The IUPAC name of 2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium (CID 4747111) is 2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium.
What is the SMILES notation for 2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium?
The canonical SMILES for 2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium is COCc1[nH]c2ccccc2[n+]1Cc1ccc(C)cc1.
What is the InChIKey of 2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium?
The InChIKey is BNZRROPVEYYWSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H18N2O/c1-13-7-9-14(10-8-13)11-19-16-6-4-3-5-15(16)18-17(19)12-20-2/h3-10H,11-12H2,1-2H3/p+1.
What are the key properties of 2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium?
2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium has a molecular weight of 267.35 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium is sourced from PubChem (CID 4747111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).