2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride

C19H27Cl2N5 — CID 68719516

IUPAC2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride
SMILESCCCC[n+]1cc[nH]c1-c1cccc(-c2[nH]cc[n+]2CCCC)n1.[Cl-].[Cl-]
InChIInChI=1S/C19H25N5.2ClH/c1-3-5-12-23-14-10-20-18(23)16-8-7-9-17(22-16)19-21-11-15-24(19)13-6-4-2;;/h7-11,14-15H,3-6,12-13H2,1-2H3;2*1H
InChIKeyDTHYACTXVYUQLD-UHFFFAOYSA-N
MW396.37 g/mol
LogP-2.74
Rot. Bonds8

About 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride

2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride (PubChem CID 68719516) has the molecular formula C19H27Cl2N5 and a molecular weight of 396.37 g/mol. Its IUPAC name is 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride.

Molecular Properties

Compound Name2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride
PubChem CID68719516
Molecular FormulaC19H27Cl2N5
Molecular Weight396.37 g/mol
Exact Mass395.16
IUPAC Name2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride
SMILESCCCC[n+]1cc[nH]c1-c1cccc(-c2[nH]cc[n+]2CCCC)n1.[Cl-].[Cl-]
InChIInChI=1S/C19H25N5.2ClH/c1-3-5-12-23-14-10-20-18(23)16-8-7-9-17(22-16)19-21-11-15-24(19)13-6-4-2;;/h7-11,14-15H,3-6,12-13H2,1-2H3;2*1H
InChIKeyDTHYACTXVYUQLD-UHFFFAOYSA-N
XLogP-2.74
TPSA52.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 5-2.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride 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

2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine
CID 68719517
3-butyl-2-phenyl-1H-imidazol-3-ium acetate
CID 161168434
3-butyl-2-(4-ethoxyphenyl)-1H-imidazol-3-ium
CID 68630279
2-(4-bromophenyl)-3-heptyl-1H-imidazol-3-ium
CID 68631413
2,3-dibutyl-1H-imidazol-3-ium hydroxide
CID 172851412
bis(3-dodecyl-2-methyl-1H-imidazol-3-ium) dibromide
CID 67713981
3-butyl-2-[2-[2-[2-(3-butyl-1H-imidazol-3-ium-2-yl)ethoxy]ethoxy]ethyl]-1H-imidazol-3-ium
CID 175885635
2-heptadecyl-3-octadecyl-1H-imidazol-3-ium
CID 137364034
bis(1-butyl-2-methylpyridin-1-ium) dichloride
CID 172861253
3-ethyl-2-phenyl-1H-imidazol-3-ium
CID 15865415
1-pentadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10003749
1-hexadecyl-2-pyridin-2-ylpyridin-1-ium
CID 10367049

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride?
The IUPAC name of 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride (CID 68719516) is 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride.
What is the SMILES notation for 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride?
The canonical SMILES for 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride is CCCC[n+]1cc[nH]c1-c1cccc(-c2[nH]cc[n+]2CCCC)n1.[Cl-].[Cl-].
What is the InChIKey of 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride?
The InChIKey is DTHYACTXVYUQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5.2ClH/c1-3-5-12-23-14-10-20-18(23)16-8-7-9-17(22-16)19-21-11-15-24(19)13-6-4-2;;/h7-11,14-15H,3-6,12-13H2,1-2H3;2*1H.
What are the key properties of 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride?
2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride has a molecular weight of 396.37 g/mol, XLogP of -2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine dichloride is sourced from PubChem (CID 68719516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).