1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol

C19H23N2O2+ — CID 3149673

IUPAC1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
SMILESCCn1c[n+](CC(O)COc2ccccc2C)c2ccccc21
InChIInChI=1S/C19H23N2O2/c1-3-20-14-21(18-10-6-5-9-17(18)20)12-16(22)13-23-19-11-7-4-8-15(19)2/h4-11,14,16,22H,3,12-13H2,1-2H3/q+1
InChIKeyYBWSLKSVGFBNIV-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.70
Rot. Bonds6

About 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol

1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol (PubChem CID 3149673) has the molecular formula C19H23N2O2+ and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
PubChem CID3149673
Molecular FormulaC19H23N2O2+
Molecular Weight311.40 g/mol
Exact Mass311.18
IUPAC Name1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol
SMILESCCn1c[n+](CC(O)COc2ccccc2C)c2ccccc21
InChIInChI=1S/C19H23N2O2/c1-3-20-14-21(18-10-6-5-9-17(18)20)12-16(22)13-23-19-11-7-4-8-15(19)2/h4-11,14,16,22H,3,12-13H2,1-2H3/q+1
InChIKeyYBWSLKSVGFBNIV-UHFFFAOYSA-N
XLogP2.70
TPSA38.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol (CID 3149673) is 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol is CCn1c[n+](CC(O)COc2ccccc2C)c2ccccc21.
What is the InChIKey of 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is YBWSLKSVGFBNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2O2/c1-3-20-14-21(18-10-6-5-9-17(18)20)12-16(22)13-23-19-11-7-4-8-15(19)2/h4-11,14,16,22H,3,12-13H2,1-2H3/q+1.
What are the key properties of 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol?
1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 311.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylbenzimidazol-1-ium-1-yl)-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 3149673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).