[3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol

C16H17N2O+ — CID 4247359

IUPAC[3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
SMILESCc1ccccc1C[n+]1c(CO)[nH]c2ccccc21
InChIInChI=1S/C16H16N2O/c1-12-6-2-3-7-13(12)10-18-15-9-5-4-8-14(15)17-16(18)11-19/h2-9,19H,10-11H2,1H3/p+1
InChIKeyFDWSLDWZHYNDAX-UHFFFAOYSA-O
MW253.33 g/mol
LogP2.30
Rot. Bonds3

About [3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol

[3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol (PubChem CID 4247359) has the molecular formula C16H17N2O+ and a molecular weight of 253.33 g/mol. Its IUPAC name is [3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol.

Molecular Properties

Compound Name[3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
PubChem CID4247359
Molecular FormulaC16H17N2O+
Molecular Weight253.33 g/mol
Exact Mass253.13
IUPAC Name[3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
SMILESCc1ccccc1C[n+]1c(CO)[nH]c2ccccc21
InChIInChI=1S/C16H16N2O/c1-12-6-2-3-7-13(12)10-18-15-9-5-4-8-14(15)17-16(18)11-19/h2-9,19H,10-11H2,1H3/p+1
InChIKeyFDWSLDWZHYNDAX-UHFFFAOYSA-O
XLogP2.30
TPSA39.90 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-methylprop-2-enyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4994688
[3-[(2-chloro-6-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol
CID 4747082
2-benzyl-3-[(2-chlorophenyl)methyl]-1H-benzimidazol-3-ium
CID 5072325
3-[(2,4-dichlorophenyl)methyl]-2-propyl-1H-benzimidazol-3-ium
CID 4746900
2-(methoxymethyl)-3-[(4-methylphenyl)methyl]-1H-benzimidazol-3-ium
CID 4747111
2,3-dibutyl-1H-benzimidazol-3-ium
CID 2150343
3-benzyl-2-[(4-methylphenoxy)methyl]-1H-benzimidazol-3-ium
CID 4743690
3-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-1H-benzimidazol-3-ium
CID 5212215
2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
CID 4746489
2,3-bis(2-methoxyethyl)-1H-benzimidazol-3-ium
CID 141358533
2-benzyl-3-ethyl-1H-benzimidazol-3-ium
CID 5212217
3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
CID 156853108

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol?
The IUPAC name of [3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol (CID 4247359) is [3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol.
What is the SMILES notation for [3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol?
The canonical SMILES for [3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol is Cc1ccccc1C[n+]1c(CO)[nH]c2ccccc21.
What is the InChIKey of [3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol?
The InChIKey is FDWSLDWZHYNDAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N2O/c1-12-6-2-3-7-13(12)10-18-15-9-5-4-8-14(15)17-16(18)11-19/h2-9,19H,10-11H2,1H3/p+1.
What are the key properties of [3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol?
[3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol has a molecular weight of 253.33 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-methylphenyl)methyl]-1H-benzimidazol-3-ium-2-yl]methanol is sourced from PubChem (CID 4247359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).