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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Related Compounds

CID 563347
CID 563347
CID 962387
CID 962387
CID 132974
CID 132974
CID 2855383
CID 2855383
CID 2872475
CID 2872475
CID 135519505
CID 135519505
CID 658262
CID 658262
CID 962431
CID 962431
CID 15552557
CID 15552557
CID 2859396
CID 2859396
CID 5292997
CID 5292997
CID 409927
CID 409927

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).