2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride

C19H23ClN2O — CID 138858180

IUPAC2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride
SMILESCc1cc(C)c(C[n+]2cn(CCO)c3ccccc32)c(C)c1.[Cl-]
InChIInChI=1S/C19H23N2O.ClH/c1-14-10-15(2)17(16(3)11-14)12-21-13-20(8-9-22)18-6-4-5-7-19(18)21;/h4-7,10-11,13,22H,8-9,12H2,1-3H3;1H/q+1;/p-1
InChIKeyJVKOKBQSSHTOBM-UHFFFAOYSA-M
MW330.86 g/mol
LogP-0.10
Rot. Bonds4

About 2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride

2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride (PubChem CID 138858180) has the molecular formula C19H23ClN2O and a molecular weight of 330.86 g/mol. Its IUPAC name is 2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride.

Molecular Properties

Compound Name2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride
PubChem CID138858180
Molecular FormulaC19H23ClN2O
Molecular Weight330.86 g/mol
Exact Mass330.15
IUPAC Name2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride
SMILESCc1cc(C)c(C[n+]2cn(CCO)c3ccccc32)c(C)c1.[Cl-]
InChIInChI=1S/C19H23N2O.ClH/c1-14-10-15(2)17(16(3)11-14)12-21-13-20(8-9-22)18-6-4-5-7-19(18)21;/h4-7,10-11,13,22H,8-9,12H2,1-3H3;1H/q+1;/p-1
InChIKeyJVKOKBQSSHTOBM-UHFFFAOYSA-M
XLogP-0.10
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride?
The IUPAC name of 2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride (CID 138858180) is 2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride.
What is the SMILES notation for 2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride?
The canonical SMILES for 2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride is Cc1cc(C)c(C[n+]2cn(CCO)c3ccccc32)c(C)c1.[Cl-].
What is the InChIKey of 2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride?
The InChIKey is JVKOKBQSSHTOBM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23N2O.ClH/c1-14-10-15(2)17(16(3)11-14)12-21-13-20(8-9-22)18-6-4-5-7-19(18)21;/h4-7,10-11,13,22H,8-9,12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride?
2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride has a molecular weight of 330.86 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4,6-trimethylphenyl)methyl]benzimidazol-3-ium-1-yl]ethanol chloride is sourced from PubChem (CID 138858180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).