2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol

C14H21N2O2+ — CID 153467521

IUPAC2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
SMILESCCn1c(C)[n+](CCOCCO)c2ccccc21
InChIInChI=1S/C14H21N2O2/c1-3-15-12(2)16(8-10-18-11-9-17)14-7-5-4-6-13(14)15/h4-7,17H,3,8-11H2,1-2H3/q+1
InChIKeyUKWANCDTHWDIJC-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.27
Rot. Bonds6

About 2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol

2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol (PubChem CID 153467521) has the molecular formula C14H21N2O2+ and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
PubChem CID153467521
Molecular FormulaC14H21N2O2+
Molecular Weight249.33 g/mol
Exact Mass249.16
IUPAC Name2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
SMILESCCn1c(C)[n+](CCOCCO)c2ccccc21
InChIInChI=1S/C14H21N2O2/c1-3-15-12(2)16(8-10-18-11-9-17)14-7-5-4-6-13(14)15/h4-7,17H,3,8-11H2,1-2H3/q+1
InChIKeyUKWANCDTHWDIJC-UHFFFAOYSA-N
XLogP1.27
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
CID 13449953
(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)methyl formate
CID 88891954
1-ethyl-3-[2-(2-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine
CID 3526735
1-ethyl-3-[2-(4-methylphenoxy)ethyl]benzimidazol-3-ium-2-amine bromide
CID 44659633
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
CID 3280571
1-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)-3-phenoxypropan-2-ol iodide
CID 123132390
prop-2-enyl 2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)acetate;hydrochloride
CID 126958140
(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol
CID 87324485
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate;hydrobromide
CID 126959840

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol?
The IUPAC name of 2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol (CID 153467521) is 2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol.
What is the SMILES notation for 2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol?
The canonical SMILES for 2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol is CCn1c(C)[n+](CCOCCO)c2ccccc21.
What is the InChIKey of 2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol?
The InChIKey is UKWANCDTHWDIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N2O2/c1-3-15-12(2)16(8-10-18-11-9-17)14-7-5-4-6-13(14)15/h4-7,17H,3,8-11H2,1-2H3/q+1.
What are the key properties of 2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol?
2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol has a molecular weight of 249.33 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol is sourced from PubChem (CID 153467521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).