1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate

C18H26Cl2N2O8 — CID 71360059

IUPAC1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate
SMILESCCCC[n+]1ccc(-c2cc[n+](CCCC)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H26N2.2ClHO4/c1-3-5-11-19-13-7-17(8-14-19)18-9-15-20(16-10-18)12-6-4-2;2*2-1(3,4)5/h7-10,13-16H,3-6,11-12H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyQWPITGZAJDUABA-UHFFFAOYSA-L
MW469.32 g/mol
LogP-5.98
Rot. Bonds7

About 1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate

1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate (PubChem CID 71360059) has the molecular formula C18H26Cl2N2O8 and a molecular weight of 469.32 g/mol. Its IUPAC name is 1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate.

Molecular Properties

Compound Name1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate
PubChem CID71360059
Molecular FormulaC18H26Cl2N2O8
Molecular Weight469.32 g/mol
Exact Mass468.11
IUPAC Name1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate
SMILESCCCC[n+]1ccc(-c2cc[n+](CCCC)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C18H26N2.2ClHO4/c1-3-5-11-19-13-7-17(8-14-19)18-9-15-20(16-10-18)12-6-4-2;2*2-1(3,4)5/h7-10,13-16H,3-6,11-12H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyQWPITGZAJDUABA-UHFFFAOYSA-L
XLogP-5.98
TPSA192.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.32
LogP ≤ 5-5.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
1-butyl-4-phenylpyridin-1-ium
CID 14317875
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-methyl-4-[1-[3-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium tetraperchlorate
CID 13234747
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
CID 14219812
1-butyl-4-chloropyridin-1-ium
CID 139697464
1-ethyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68551074
1-methyl-4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 3495746
1-methyl-4-(1-undecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 68546640
1-pentyl-4-[1-(12-pyridin-1-ium-1-yldodecyl)pyridin-1-ium-4-yl]pyridin-1-ium
CID 102431156

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate?
The IUPAC name of 1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate (CID 71360059) is 1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate.
What is the SMILES notation for 1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate?
The canonical SMILES for 1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate is CCCC[n+]1ccc(-c2cc[n+](CCCC)cc2)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate?
The InChIKey is QWPITGZAJDUABA-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H26N2.2ClHO4/c1-3-5-11-19-13-7-17(8-14-19)18-9-15-20(16-10-18)12-6-4-2;2*2-1(3,4)5/h7-10,13-16H,3-6,11-12H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate?
1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate has a molecular weight of 469.32 g/mol, XLogP of -5.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(1-butylpyridin-1-ium-4-yl)pyridin-1-ium diperchlorate is sourced from PubChem (CID 71360059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).