1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate

C13H16Cl2N2O9 — CID 14532687

IUPAC1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate
SMILESOC(C[n+]1ccccc1)C[n+]1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H16N2O.2ClHO4/c16-13(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;2*2-1(3,4)5/h1-10,13,16H,11-12H2;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyYOLIBDXEZFQXQD-UHFFFAOYSA-L
MW415.18 g/mol
LogP-9.19
Rot. Bonds4

About 1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate

1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate (PubChem CID 14532687) has the molecular formula C13H16Cl2N2O9 and a molecular weight of 415.18 g/mol. Its IUPAC name is 1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate.

Molecular Properties

Compound Name1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate
PubChem CID14532687
Molecular FormulaC13H16Cl2N2O9
Molecular Weight415.18 g/mol
Exact Mass414.02
IUPAC Name1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate
SMILESOC(C[n+]1ccccc1)C[n+]1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C13H16N2O.2ClHO4/c16-13(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;2*2-1(3,4)5/h1-10,13,16H,11-12H2;2*(H,2,3,4,5)/q+2;;/p-2
InChIKeyYOLIBDXEZFQXQD-UHFFFAOYSA-L
XLogP-9.19
TPSA212.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.18
LogP ≤ 5-9.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate?
The IUPAC name of 1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate (CID 14532687) is 1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate.
What is the SMILES notation for 1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate?
The canonical SMILES for 1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate is OC(C[n+]1ccccc1)C[n+]1ccccc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate?
The InChIKey is YOLIBDXEZFQXQD-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16N2O.2ClHO4/c16-13(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;2*2-1(3,4)5/h1-10,13,16H,11-12H2;2*(H,2,3,4,5)/q+2;;/p-2.
What are the key properties of 1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate?
1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate has a molecular weight of 415.18 g/mol, XLogP of -9.19, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(pyridin-1-ium-1-yl)propan-2-ol diperchlorate is sourced from PubChem (CID 14532687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).