zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate

C60H48N14O18Zn — CID 139183959

IUPACzinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[Zn+2]
InChIInChI=1S/6C10H8N2O2.2NO3.Zn/c6*13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;2*2-1(3)4;/h6*1-8H;;;/q;;;;;;2*-1;+2
InChIKeyIUOLLTZWNHIARA-UHFFFAOYSA-N
MW1318.51 g/mol
LogP3.24
Rot. Bonds6

About zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate

zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate (PubChem CID 139183959) has the molecular formula C60H48N14O18Zn and a molecular weight of 1318.51 g/mol. Its IUPAC name is zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate.

Molecular Properties

Compound Namezinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate
PubChem CID139183959
Molecular FormulaC60H48N14O18Zn
Molecular Weight1318.51 g/mol
Exact Mass1316.26
IUPAC Namezinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[Zn+2]
InChIInChI=1S/6C10H8N2O2.2NO3.Zn/c6*13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;2*2-1(3)4;/h6*1-8H;;;/q;;;;;;2*-1;+2
InChIKeyIUOLLTZWNHIARA-UHFFFAOYSA-N
XLogP3.24
TPSA455.68 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001318.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate?
The IUPAC name of zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate (CID 139183959) is zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate.
What is the SMILES notation for zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate?
The canonical SMILES for zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.[Zn+2].
What is the InChIKey of zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate?
The InChIKey is IUOLLTZWNHIARA-UHFFFAOYSA-N. The full InChI is InChI=1S/6C10H8N2O2.2NO3.Zn/c6*13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10;2*2-1(3)4;/h6*1-8H;;;/q;;;;;;2*-1;+2.
What are the key properties of zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate?
zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate has a molecular weight of 1318.51 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;hexakis(1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium);dinitrate is sourced from PubChem (CID 139183959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).