bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)

C26H24N8O12 — CID 139176745

IUPACbis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)
SMILESO=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[NH3+]Cc1ccncc1.[NH3+]Cc1ccncc1
InChIInChI=1S/2C7H4N2O6.2C6H8N2/c2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*7-5-6-1-3-8-4-2-6/h2*1-3H,(H,10,11);2*1-4H,5,7H2
InChIKeyKZEGMGACZUGKKW-UHFFFAOYSA-N
MW640.52 g/mol
LogP-0.62
Rot. Bonds8

About bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)

bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium) (PubChem CID 139176745) has the molecular formula C26H24N8O12 and a molecular weight of 640.52 g/mol. Its IUPAC name is bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium).

Molecular Properties

Compound Namebis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)
PubChem CID139176745
Molecular FormulaC26H24N8O12
Molecular Weight640.52 g/mol
Exact Mass640.15
IUPAC Namebis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)
SMILESO=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[NH3+]Cc1ccncc1.[NH3+]Cc1ccncc1
InChIInChI=1S/2C7H4N2O6.2C6H8N2/c2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*7-5-6-1-3-8-4-2-6/h2*1-3H,(H,10,11);2*1-4H,5,7H2
InChIKeyKZEGMGACZUGKKW-UHFFFAOYSA-N
XLogP-0.62
TPSA333.88 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.52
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

cadmium(2+);5-nitrobenzene-1,3-dicarboxylate
CID 175010901
3-iodobenzoate;3-iodobenzoic acid;pyridin-4-ylmethylazanium
CID 139194789
pyridin-4-ylmethylazanium
CID 3822501
1-(4-nitrophenyl)-2-pyridin-4-ylethanone
CID 14291559
3-(4-carboxylatophenyl)-5-nitrobenzoate
CID 86307666
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
1-(4-nitrophenyl)-1-oxo-N-(pyridin-4-ylmethyl)methanamine oxide
CID 88773680
4-nitropyridine;hydrate
CID 132647818
5-nitro-2-(pyridin-4-ylmethyl)benzoic acid
CID 121325118
4-[3-(3-nitrophenyl)propyl]pyridine;hydroiodide
CID 174146036
[(E)-[amino(pyridin-4-yl)methylidene]amino] 2-(4-nitrophenyl)acetate
CID 6378092
4-nitrobenzoate;vanadium
CID 172712620

Frequently Asked Questions

What is the IUPAC name of bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)?
The IUPAC name of bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium) (CID 139176745) is bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium).
What is the SMILES notation for bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)?
The canonical SMILES for bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium) is O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.[NH3+]Cc1ccncc1.[NH3+]Cc1ccncc1.
What is the InChIKey of bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)?
The InChIKey is KZEGMGACZUGKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H4N2O6.2C6H8N2/c2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;2*7-5-6-1-3-8-4-2-6/h2*1-3H,(H,10,11);2*1-4H,5,7H2.
What are the key properties of bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium)?
bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium) has a molecular weight of 640.52 g/mol, XLogP of -0.62, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dinitrobenzoate);bis(pyridin-4-ylmethylazanium) is sourced from PubChem (CID 139176745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).