(1,3-diethylbenzimidazol-3-ium-2-yl)methanol

C12H17N2O+ — CID 3280571

IUPAC(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
SMILESCCn1c(CO)[n+](CC)c2ccccc21
InChIInChI=1S/C12H17N2O/c1-3-13-10-7-5-6-8-11(10)14(4-2)12(13)9-15/h5-8,15H,3-4,9H2,1-2H3/q+1
InChIKeyDIAXYDOVAVIXOM-UHFFFAOYSA-N
MW205.28 g/mol
LogP1.46
Rot. Bonds3

About (1,3-diethylbenzimidazol-3-ium-2-yl)methanol

(1,3-diethylbenzimidazol-3-ium-2-yl)methanol (PubChem CID 3280571) has the molecular formula C12H17N2O+ and a molecular weight of 205.28 g/mol. Its IUPAC name is (1,3-diethylbenzimidazol-3-ium-2-yl)methanol.

Molecular Properties

Compound Name(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
PubChem CID3280571
Molecular FormulaC12H17N2O+
Molecular Weight205.28 g/mol
Exact Mass205.13
IUPAC Name(1,3-diethylbenzimidazol-3-ium-2-yl)methanol
SMILESCCn1c(CO)[n+](CC)c2ccccc21
InChIInChI=1S/C12H17N2O/c1-3-13-10-7-5-6-8-11(10)14(4-2)12(13)9-15/h5-8,15H,3-4,9H2,1-2H3/q+1
InChIKeyDIAXYDOVAVIXOM-UHFFFAOYSA-N
XLogP1.46
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1,3-diethylbenzimidazol-3-ium-2-yl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-ethyl-3-pentylbenzimidazol-3-ium-2-yl)methanol
CID 87324485
(1,3-diethylbenzimidazol-3-ium-2-yl)methanamine iodide
CID 87324431
benzyl 2-[3-ethyl-2-(hydroxymethyl)benzimidazol-1-ium-1-yl]acetate bromide
CID 87323985
1,3-diethyl-2-methylbenzimidazol-3-ium tetrafluoroborate
CID 13449953
(1,3-diethylbenzimidazol-3-ium-2-yl)methyl 3,5-diamino-6-chloropyrazine-2-carboxylate iodide
CID 53257775
3,5-diamino-6-chloro-N-[(1,3-diethylbenzimidazol-3-ium-2-yl)methyl]pyrazine-2-carboxamide
CID 53258353
2-[2-(3-ethyl-2-methylbenzimidazol-1-ium-1-yl)ethoxy]ethanol
CID 153467521
methyl (E)-3-anilino-3-(1,3-diethylbenzimidazol-3-ium-2-yl)-2-methylprop-2-enoate bromide
CID 44552541
1-ethyl-3-(2-methoxyethyl)-2-methylbenzimidazol-3-ium
CID 153467496
1-ethyl-2,3-dimethylbenzimidazol-3-ium iodide
CID 21205372
ethyl 2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)acetate
CID 3380342
(1R)-2-(2-amino-3-ethylbenzimidazol-1-ium-1-yl)-1-(4-chlorophenyl)ethanol
CID 7308188

Frequently Asked Questions

What is the IUPAC name of (1,3-diethylbenzimidazol-3-ium-2-yl)methanol?
The IUPAC name of (1,3-diethylbenzimidazol-3-ium-2-yl)methanol (CID 3280571) is (1,3-diethylbenzimidazol-3-ium-2-yl)methanol.
What is the SMILES notation for (1,3-diethylbenzimidazol-3-ium-2-yl)methanol?
The canonical SMILES for (1,3-diethylbenzimidazol-3-ium-2-yl)methanol is CCn1c(CO)[n+](CC)c2ccccc21.
What is the InChIKey of (1,3-diethylbenzimidazol-3-ium-2-yl)methanol?
The InChIKey is DIAXYDOVAVIXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O/c1-3-13-10-7-5-6-8-11(10)14(4-2)12(13)9-15/h5-8,15H,3-4,9H2,1-2H3/q+1.
What are the key properties of (1,3-diethylbenzimidazol-3-ium-2-yl)methanol?
(1,3-diethylbenzimidazol-3-ium-2-yl)methanol has a molecular weight of 205.28 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethylbenzimidazol-3-ium-2-yl)methanol is sourced from PubChem (CID 3280571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).