bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate

C20H24N8O8 — CID 139066492

IUPACbis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate
SMILESO.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].c1ccc(Nc2cccc[nH+]2)nc1.c1ccc(Nc2cccc[nH+]2)nc1
InChIInChI=1S/2C10H9N3.2NO3.2H2O/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*2-1(3)4;;/h2*1-8H,(H,11,12,13);;;2*1H2/q;;2*-1;;/p+2
InChIKeyOYCBLSCTPVVDMF-UHFFFAOYSA-P
MW504.46 g/mol
LogP1.15
Rot. Bonds4

About bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate

bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate (PubChem CID 139066492) has the molecular formula C20H24N8O8 and a molecular weight of 504.46 g/mol. Its IUPAC name is bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate.

Molecular Properties

Compound Namebis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate
PubChem CID139066492
Molecular FormulaC20H24N8O8
Molecular Weight504.46 g/mol
Exact Mass504.17
IUPAC Namebis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate
SMILESO.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].c1ccc(Nc2cccc[nH+]2)nc1.c1ccc(Nc2cccc[nH+]2)nc1
InChIInChI=1S/2C10H9N3.2NO3.2H2O/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*2-1(3)4;;/h2*1-8H,(H,11,12,13);;;2*1H2/q;;2*-1;;/p+2
InChIKeyOYCBLSCTPVVDMF-UHFFFAOYSA-P
XLogP1.15
TPSA273.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate?
The IUPAC name of bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate (CID 139066492) is bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate.
What is the SMILES notation for bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate?
The canonical SMILES for bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate is O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].c1ccc(Nc2cccc[nH+]2)nc1.c1ccc(Nc2cccc[nH+]2)nc1.
What is the InChIKey of bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate?
The InChIKey is OYCBLSCTPVVDMF-UHFFFAOYSA-P. The full InChI is InChI=1S/2C10H9N3.2NO3.2H2O/c2*1-3-7-11-9(5-1)13-10-6-2-4-8-12-10;2*2-1(3)4;;/h2*1-8H,(H,11,12,13);;;2*1H2/q;;2*-1;;/p+2.
What are the key properties of bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate?
bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate has a molecular weight of 504.46 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-pyridin-1-ium-2-ylpyridin-2-amine);dinitrate;dihydrate is sourced from PubChem (CID 139066492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).