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

C19H27N5+2 — CID 68719517

IUPAC2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine
SMILESCCCC[n+]1cc[nH]c1-c1cccc(-c2[nH]cc[n+]2CCCC)n1
InChIInChI=1S/C19H25N5/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/p+2
InChIKeyMTGHXQNKQVQPFB-UHFFFAOYSA-P
MW325.46 g/mol
LogP3.25
Rot. Bonds8

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

2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine (PubChem CID 68719517) has the molecular formula C19H27N5+2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine.

Molecular Properties

Compound Name2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine
PubChem CID68719517
Molecular FormulaC19H27N5+2
Molecular Weight325.46 g/mol
Exact Mass325.23
IUPAC Name2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine
SMILESCCCC[n+]1cc[nH]c1-c1cccc(-c2[nH]cc[n+]2CCCC)n1
InChIInChI=1S/C19H25N5/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/p+2
InChIKeyMTGHXQNKQVQPFB-UHFFFAOYSA-P
XLogP3.25
TPSA52.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine?
The IUPAC name of 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine (CID 68719517) is 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine.
What is the SMILES notation for 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine?
The canonical SMILES for 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine is CCCC[n+]1cc[nH]c1-c1cccc(-c2[nH]cc[n+]2CCCC)n1.
What is the InChIKey of 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine?
The InChIKey is MTGHXQNKQVQPFB-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H25N5/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/p+2.
What are the key properties of 2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine?
2,6-bis(3-butyl-1H-imidazol-3-ium-2-yl)pyridine has a molecular weight of 325.46 g/mol, XLogP of 3.25, 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 is sourced from PubChem (CID 68719517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).