bis(dinitroazanide);bis(3,3,3-trinitropropylazanium)

C6H14N14O20 — CID 139169657

IUPACbis(dinitroazanide);bis(3,3,3-trinitropropylazanium)
SMILESO=[N+]([O-])[N-][N+](=O)[O-].O=[N+]([O-])[N-][N+](=O)[O-].[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/2C3H6N4O6.2N3O4/c2*4-2-1-3(5(8)9,6(10)11)7(12)13;2*4-2(5)1-3(6)7/h2*1-2,4H2;;/q;;2*-1/p+2
InChIKeyUUYSVEVWPKITRX-UHFFFAOYSA-P
MW602.26 g/mol
LogP-4.31
Rot. Bonds14

About bis(dinitroazanide);bis(3,3,3-trinitropropylazanium)

bis(dinitroazanide);bis(3,3,3-trinitropropylazanium) (PubChem CID 139169657) has the molecular formula C6H14N14O20 and a molecular weight of 602.26 g/mol. Its IUPAC name is bis(dinitroazanide);bis(3,3,3-trinitropropylazanium).

Molecular Properties

Compound Namebis(dinitroazanide);bis(3,3,3-trinitropropylazanium)
PubChem CID139169657
Molecular FormulaC6H14N14O20
Molecular Weight602.26 g/mol
Exact Mass602.05
IUPAC Namebis(dinitroazanide);bis(3,3,3-trinitropropylazanium)
SMILESO=[N+]([O-])[N-][N+](=O)[O-].O=[N+]([O-])[N-][N+](=O)[O-].[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/2C3H6N4O6.2N3O4/c2*4-2-1-3(5(8)9,6(10)11)7(12)13;2*4-2(5)1-3(6)7/h2*1-2,4H2;;/q;;2*-1/p+2
InChIKeyUUYSVEVWPKITRX-UHFFFAOYSA-P
XLogP-4.31
TPSA514.88 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.26
LogP ≤ 5-4.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze bis(dinitroazanide);bis(3,3,3-trinitropropylazanium) 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(dinitroazanide);bis(3,3,3-trinitropropylazanium)?
The IUPAC name of bis(dinitroazanide);bis(3,3,3-trinitropropylazanium) (CID 139169657) is bis(dinitroazanide);bis(3,3,3-trinitropropylazanium).
What is the SMILES notation for bis(dinitroazanide);bis(3,3,3-trinitropropylazanium)?
The canonical SMILES for bis(dinitroazanide);bis(3,3,3-trinitropropylazanium) is O=[N+]([O-])[N-][N+](=O)[O-].O=[N+]([O-])[N-][N+](=O)[O-].[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].[NH3+]CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of bis(dinitroazanide);bis(3,3,3-trinitropropylazanium)?
The InChIKey is UUYSVEVWPKITRX-UHFFFAOYSA-P. The full InChI is InChI=1S/2C3H6N4O6.2N3O4/c2*4-2-1-3(5(8)9,6(10)11)7(12)13;2*4-2(5)1-3(6)7/h2*1-2,4H2;;/q;;2*-1/p+2.
What are the key properties of bis(dinitroazanide);bis(3,3,3-trinitropropylazanium)?
bis(dinitroazanide);bis(3,3,3-trinitropropylazanium) has a molecular weight of 602.26 g/mol, XLogP of -4.31, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dinitroazanide);bis(3,3,3-trinitropropylazanium) is sourced from PubChem (CID 139169657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).