bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium

C26H18N6O12 — CID 139063752

IUPACbis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2.2C7H4N2O6/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-10H;2*1-3H,(H,10,11)/b2-1+;;
InChIKeyZGFWHXFRZITEIA-SEPHDYHBSA-N
MW606.46 g/mol
LogP1.22
Rot. Bonds8

About bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium

bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium (PubChem CID 139063752) has the molecular formula C26H18N6O12 and a molecular weight of 606.46 g/mol. Its IUPAC name is bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium.

Molecular Properties

Compound Namebis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
PubChem CID139063752
Molecular FormulaC26H18N6O12
Molecular Weight606.46 g/mol
Exact Mass606.10
IUPAC Namebis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
SMILESC(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H10N2.2C7H4N2O6/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-10H;2*1-3H,(H,10,11)/b2-1+;;
InChIKeyZGFWHXFRZITEIA-SEPHDYHBSA-N
XLogP1.22
TPSA281.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.46
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The IUPAC name of bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium (CID 139063752) is bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium.
What is the SMILES notation for bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The canonical SMILES for bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium is C(=C/c1cc[nH+]cc1)\c1cc[nH+]cc1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
The InChIKey is ZGFWHXFRZITEIA-SEPHDYHBSA-N. The full InChI is InChI=1S/C12H10N2.2C7H4N2O6/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-10H;2*1-3H,(H,10,11)/b2-1+;;.
What are the key properties of bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium?
bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium has a molecular weight of 606.46 g/mol, XLogP of 1.22, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,5-dinitrobenzoate);4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium is sourced from PubChem (CID 139063752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).