2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride

C28H51Cl2N5O — CID 158058664

IUPAC2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride
SMILESC.C.C.C1CCOC1.CCCCn1cc[n+](Cc2cccc(C[n+]3ccn(CCCC)c3)n2)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H31N5.C4H8O.3CH4.2ClH/c1-3-5-10-23-12-14-25(18-23)16-20-8-7-9-21(22-20)17-26-15-13-24(19-26)11-6-4-2;1-2-4-5-3-1;;;;;/h7-9,12-15,18-19H,3-6,10-11,16-17H2,1-2H3;1-4H2;3*1H4;2*1H/q+2;;;;;;/p-2
InChIKeyMLGDGGWISLCTCR-UHFFFAOYSA-L
MW544.66 g/mol
LogP-0.33
Rot. Bonds10

About 2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride

2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride (PubChem CID 158058664) has the molecular formula C28H51Cl2N5O and a molecular weight of 544.66 g/mol. Its IUPAC name is 2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride.

Molecular Properties

Compound Name2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride
PubChem CID158058664
Molecular FormulaC28H51Cl2N5O
Molecular Weight544.66 g/mol
Exact Mass543.35
IUPAC Name2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride
SMILESC.C.C.C1CCOC1.CCCCn1cc[n+](Cc2cccc(C[n+]3ccn(CCCC)c3)n2)c1.[Cl-].[Cl-]
InChIInChI=1S/C21H31N5.C4H8O.3CH4.2ClH/c1-3-5-10-23-12-14-25(18-23)16-20-8-7-9-21(22-20)17-26-15-13-24(19-26)11-6-4-2;1-2-4-5-3-1;;;;;/h7-9,12-15,18-19H,3-6,10-11,16-17H2,1-2H3;1-4H2;3*1H4;2*1H/q+2;;;;;;/p-2
InChIKeyMLGDGGWISLCTCR-UHFFFAOYSA-L
XLogP-0.33
TPSA39.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.66
LogP ≤ 5-0.33
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

3-[3-[[6-[[3-(3-hydroxypropyl)imidazol-1-ium-1-yl]methyl]-2-pyridinyl]methyl]imidazol-3-ium-1-yl]propan-1-ol
CID 11420981
1-butyl-3-[[10-[(3-butylimidazol-1-ium-1-yl)methyl]anthracen-9-yl]methyl]imidazol-3-ium
CID 102468298
2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;oxolane;chloride;hydrochloride
CID 158638414
1-[[2-bromo-3-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]-3-butylimidazol-1-ium dibromide
CID 56595585
1-butyl-3-[[2-[(3-butylimidazol-1-ium-1-yl)methyl]phenyl]methyl]imidazol-3-ium dihexafluorophosphate
CID 139239498
2-[(3-butylimidazol-1-ium-1-yl)methyl]-1H-benzimidazole
CID 10332553
[6-[[3-[[6-(hydroxymethyl)-2-pyridinyl]methyl]imidazol-3-ium-1-yl]methyl]-2-pyridinyl]methanol
CID 101382629
1-benzyl-3-heptylimidazol-1-ium
CID 87809088
1-benzyl-3-pentadecylimidazol-1-ium
CID 87812078
5-[(3-butylimidazol-1-ium-1-yl)methyl]-2H-tetrazole
CID 66560142
2,6-bis(3-butylimidazol-3-ium-1-yl)pyridine;dichlorocobalt(1+);oxolane;dibromide
CID 157444969
1-butyl-3-(cyclopenta-1,2,4-trien-1-ylmethyl)imidazol-3-ium
CID 177416313

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride?
The IUPAC name of 2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride (CID 158058664) is 2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride.
What is the SMILES notation for 2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride?
The canonical SMILES for 2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride is C.C.C.C1CCOC1.CCCCn1cc[n+](Cc2cccc(C[n+]3ccn(CCCC)c3)n2)c1.[Cl-].[Cl-].
What is the InChIKey of 2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride?
The InChIKey is MLGDGGWISLCTCR-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H31N5.C4H8O.3CH4.2ClH/c1-3-5-10-23-12-14-25(18-23)16-20-8-7-9-21(22-20)17-26-15-13-24(19-26)11-6-4-2;1-2-4-5-3-1;;;;;/h7-9,12-15,18-19H,3-6,10-11,16-17H2,1-2H3;1-4H2;3*1H4;2*1H/q+2;;;;;;/p-2.
What are the key properties of 2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride?
2,6-bis[(3-butylimidazol-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride has a molecular weight of 544.66 g/mol, XLogP of -0.33, 10 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-1-ium-1-yl)methyl]pyridine;methane;oxolane;dichloride is sourced from PubChem (CID 158058664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).