bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate

C18H26Cl2CuN4O10 — CID 139089236

IUPACbis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate
SMILESCC(C)(C)[N+](=O)c1ccccn1.CC(C)(C)[N+](=O)c1ccccn1.[Cu].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C9H13N2O.2ClHO4.Cu/c2*1-9(2,3)11(12)8-6-4-5-7-10-8;2*2-1(3,4)5;/h2*4-7H,1-3H3;2*(H,2,3,4,5);/q2*+1;;;/p-2
InChIKeyDOUSSKMLOXMGTB-UHFFFAOYSA-L
MW592.88 g/mol
LogP-4.93
Rot. Bonds2

About bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate

bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate (PubChem CID 139089236) has the molecular formula C18H26Cl2CuN4O10 and a molecular weight of 592.88 g/mol. Its IUPAC name is bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate.

Molecular Properties

Compound Namebis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate
PubChem CID139089236
Molecular FormulaC18H26Cl2CuN4O10
Molecular Weight592.88 g/mol
Exact Mass591.03
IUPAC Namebis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate
SMILESCC(C)(C)[N+](=O)c1ccccn1.CC(C)(C)[N+](=O)c1ccccn1.[Cu].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C9H13N2O.2ClHO4.Cu/c2*1-9(2,3)11(12)8-6-4-5-7-10-8;2*2-1(3,4)5;/h2*4-7H,1-3H3;2*(H,2,3,4,5);/q2*+1;;;/p-2
InChIKeyDOUSSKMLOXMGTB-UHFFFAOYSA-L
XLogP-4.93
TPSA250.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.88
LogP ≤ 5-4.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate?
The IUPAC name of bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate (CID 139089236) is bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate.
What is the SMILES notation for bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate?
The canonical SMILES for bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate is CC(C)(C)[N+](=O)c1ccccn1.CC(C)(C)[N+](=O)c1ccccn1.[Cu].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate?
The InChIKey is DOUSSKMLOXMGTB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13N2O.2ClHO4.Cu/c2*1-9(2,3)11(12)8-6-4-5-7-10-8;2*2-1(3,4)5;/h2*4-7H,1-3H3;2*(H,2,3,4,5);/q2*+1;;;/p-2.
What are the key properties of bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate?
bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate has a molecular weight of 592.88 g/mol, XLogP of -4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl-oxo-pyridin-2-ylazanium);copper;diperchlorate is sourced from PubChem (CID 139089236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).