1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate

C13H16Cl2N2O8 — CID 45047883

IUPAC1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc[n+](CCC[n+]2ccccc2)cc1
InChIInChI=1S/C13H16N2.2ClHO4/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;2*2-1(3,4)5/h1-6,8-11H,7,12-13H2;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyOXWDSQORNYQOFZ-UHFFFAOYSA-L
MW399.18 g/mol
LogP-8.16
Rot. Bonds4

About 1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate

1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate (PubChem CID 45047883) has the molecular formula C13H16Cl2N2O8 and a molecular weight of 399.18 g/mol. Its IUPAC name is 1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate.

Molecular Properties

Compound Name1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate
PubChem CID45047883
Molecular FormulaC13H16Cl2N2O8
Molecular Weight399.18 g/mol
Exact Mass398.03
IUPAC Name1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc[n+](CCC[n+]2ccccc2)cc1
InChIInChI=1S/C13H16N2.2ClHO4/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;2*2-1(3,4)5/h1-6,8-11H,7,12-13H2;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyOXWDSQORNYQOFZ-UHFFFAOYSA-L
XLogP-8.16
TPSA192.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 5-8.16
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

perchloric acid;1-(5-pyridin-1-ium-1-ylpentyl)pyridin-1-ium
CID 126957010
1-(2-pyridin-1-ium-1-ylethyl)pyridin-1-ium bromide
CID 10468084
1-butylpyridin-1-ium;sulfane
CID 174615974
1-hexadecylpyridin-1-ium
CID 159475499
1-dodecylpyridin-1-ium;1-tetradecylpyridin-1-ium
CID 160827832
5-pyridin-1-ium-1-ylpentan-1-amine
CID 23422842
1-dodecylpyridin-1-ium
CID 7718
4-pyridin-1-ium-1-ylbutane-1-thiol bromide
CID 118937467
1-pentylpyridin-1-ium;trihydrobromide
CID 174936866
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-hexadecylpyridin-1-ium;sulfanide
CID 86272743
tris(1-decylpyridin-1-ium);tribromide
CID 174755610

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate?
The IUPAC name of 1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate (CID 45047883) is 1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate.
What is the SMILES notation for 1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate?
The canonical SMILES for 1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate is [O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].c1cc[n+](CCC[n+]2ccccc2)cc1.
What is the InChIKey of 1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate?
The InChIKey is OXWDSQORNYQOFZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16N2.2ClHO4/c1-3-8-14(9-4-1)12-7-13-15-10-5-2-6-11-15;2*2-1(3,4)5/h1-6,8-11H,7,12-13H2;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate?
1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate has a molecular weight of 399.18 g/mol, XLogP of -8.16, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-1-ium-1-ylpropyl)pyridin-1-ium diperchlorate is sourced from PubChem (CID 45047883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).