2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide

C23H35Br2Cl2CoN5O+ — CID 157444969

IUPAC2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide
SMILESC1CCOC1.CCCC[n+]1ccn(-c2cccc(-n3cc[n+](CCCC)c3)n2)c1.Cl[Co+]Cl.[Br-].[Br-]
InChIInChI=1S/C19H27N5.C4H8O.2BrH.2ClH.Co/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;4*1H;/q+2;;;;;;+3/p-4
InChIKeyJRGGYIRHPKVMGW-UHFFFAOYSA-J
MW687.21 g/mol
LogP-0.98
Rot. Bonds8

About 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide

2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide (PubChem CID 157444969) has the molecular formula C23H35Br2Cl2CoN5O+ and a molecular weight of 687.21 g/mol. Its IUPAC name is 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide.

Molecular Properties

Compound Name2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide
PubChem CID157444969
Molecular FormulaC23H35Br2Cl2CoN5O+
Molecular Weight687.21 g/mol
Exact Mass683.99
IUPAC Name2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide
SMILESC1CCOC1.CCCC[n+]1ccn(-c2cccc(-n3cc[n+](CCCC)c3)n2)c1.Cl[Co+]Cl.[Br-].[Br-]
InChIInChI=1S/C19H27N5.C4H8O.2BrH.2ClH.Co/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;4*1H;/q+2;;;;;;+3/p-4
InChIKeyJRGGYIRHPKVMGW-UHFFFAOYSA-J
XLogP-0.98
TPSA39.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.21
LogP ≤ 5-0.98
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;oxolane;chloride;hydrochloride
CID 158638414
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)-6-(3,5-dimethylpyrazol-1-yl)pyridine
CID 11517435
2-(3-butylimidazol-3-ium-1-yl)pyridine
CID 12028834
2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride
CID 158058664
6-[[2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine-4-carbonyl]amino]hexanoic acid
CID 101357209
1-butyl-3-(2-methylphenyl)imidazol-1-ium iodide
CID 87307264
1-hexyl-3-(2-methylphenyl)imidazol-1-ium bromide
CID 87306838
1-dodecyl-3-(3-methylphenyl)imidazol-1-ium
CID 139178667
1-(4-ethylphenyl)-3-tetradecylimidazol-3-ium bromide
CID 90374052
1-hexyl-3-(4-methylphenyl)imidazol-1-ium bromide
CID 87306883
1-(4-chlorophenyl)-3-hexylimidazol-3-ium iodide
CID 89401578

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide?
The IUPAC name of 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide (CID 157444969) is 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide.
What is the SMILES notation for 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide?
The canonical SMILES for 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide is C1CCOC1.CCCC[n+]1ccn(-c2cccc(-n3cc[n+](CCCC)c3)n2)c1.Cl[Co+]Cl.[Br-].[Br-].
What is the InChIKey of 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide?
The InChIKey is JRGGYIRHPKVMGW-UHFFFAOYSA-J. The full InChI is InChI=1S/C19H27N5.C4H8O.2BrH.2ClH.Co/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;4*1H;/q+2;;;;;;+3/p-4.
What are the key properties of 2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide?
2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide has a molecular weight of 687.21 g/mol, XLogP of -0.98, 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;dichlorocobalt(1+);oxolane;dibromide is sourced from PubChem (CID 157444969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).