2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride

C23H36Cl2N5O+ — CID 158638414

IUPAC2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride
SMILESC1CCOC1.CCCC[n+]1ccn(-c2cccc(-n3cc[n+](CCCC)c3)n2)c1.Cl.[Cl-]
InChIInChI=1S/C19H27N5.C4H8O.2ClH/c1-3-5-10-21-12-14-23(16-21)18-8-7-9-19(20-18)24-15-13-22(17-24)11-6-4-2;1-2-4-5-3-1;;/h7-9,12-17H,3-6,10-11H2,1-2H3;1-4H2;2*1H/q+2;;;/p-1
InChIKeyMOQJTQJKENZJQR-UHFFFAOYSA-M
MW469.48 g/mol
LogP1.06
Rot. Bonds8

About 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride

2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride (PubChem CID 158638414) has the molecular formula C23H36Cl2N5O+ and a molecular weight of 469.48 g/mol. Its IUPAC name is 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride.

Molecular Properties

Compound Name2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride
PubChem CID158638414
Molecular FormulaC23H36Cl2N5O+
Molecular Weight469.48 g/mol
Exact Mass468.23
IUPAC Name2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride
SMILESC1CCOC1.CCCC[n+]1ccn(-c2cccc(-n3cc[n+](CCCC)c3)n2)c1.Cl.[Cl-]
InChIInChI=1S/C19H27N5.C4H8O.2ClH/c1-3-5-10-21-12-14-23(16-21)18-8-7-9-19(20-18)24-15-13-22(17-24)11-6-4-2;1-2-4-5-3-1;;/h7-9,12-17H,3-6,10-11H2,1-2H3;1-4H2;2*1H/q+2;;;/p-1
InChIKeyMOQJTQJKENZJQR-UHFFFAOYSA-M
XLogP1.06
TPSA39.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.48
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide
CID 157444969
bis(2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine);bis(gold(1+));bis(gold(3+));dodecabromide
CID 139108545
2-(3-butylimidazol-3-ium-1-yl)pyridine
CID 12028834
2-(3-butylimidazol-3-ium-1-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine
CID 11517435
2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride
CID 158058664
1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
CID 87307264
6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid
CID 101357209
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-(2-methoxyphenyl)-3-tetradecylimidazol-3-ium
CID 90373831
2,5-bis(3-pentylimidazol-3-ium-1-yl)benzene-1,4-diol
CID 177432986
2-(3-methylimidazol-3-ium-1-yl)-6-pyrazol-1-ylpyridine
CID 58130223

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride?
The IUPAC name of 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride (CID 158638414) is 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride.
What is the SMILES notation for 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride?
The canonical SMILES for 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride is C1CCOC1.CCCC[n+]1ccn(-c2cccc(-n3cc[n+](CCCC)c3)n2)c1.Cl.[Cl-].
What is the InChIKey of 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride?
The InChIKey is MOQJTQJKENZJQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H27N5.C4H8O.2ClH/c1-3-5-10-21-12-14-23(16-21)18-8-7-9-19(20-18)24-15-13-22(17-24)11-6-4-2;1-2-4-5-3-1;;/h7-9,12-17H,3-6,10-11H2,1-2H3;1-4H2;2*1H/q+2;;;/p-1.
What are the key properties of 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride?
2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride has a molecular weight of 469.48 g/mol, XLogP of 1.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride is sourced from PubChem (CID 158638414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).