2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium)

C20H20Cl2N2O4 — CID 139202288

IUPAC2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium)
SMILESCc1ccc[nH+]c1C.Cc1ccc[nH+]c1C.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/2C7H9N.C6H2Cl2O4/c2*1-6-4-3-5-8-7(6)2;7-1-3(9)5(11)2(8)6(12)4(1)10/h2*3-5H,1-2H3;9,12H
InChIKeyARFAJCIGVYJSPK-UHFFFAOYSA-N
MW423.30 g/mol
LogP0.99
Rot. Bonds

About 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium)

2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium) (PubChem CID 139202288) has the molecular formula C20H20Cl2N2O4 and a molecular weight of 423.30 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium).

Molecular Properties

Compound Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium)
PubChem CID139202288
Molecular FormulaC20H20Cl2N2O4
Molecular Weight423.30 g/mol
Exact Mass422.08
IUPAC Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium)
SMILESCc1ccc[nH+]c1C.Cc1ccc[nH+]c1C.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/2C7H9N.C6H2Cl2O4/c2*1-6-4-3-5-8-7(6)2;7-1-3(9)5(11)2(8)6(12)4(1)10/h2*3-5H,1-2H3;9,12H
InChIKeyARFAJCIGVYJSPK-UHFFFAOYSA-N
XLogP0.99
TPSA108.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium)?
The IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium) (CID 139202288) is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium).
What is the SMILES notation for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium)?
The canonical SMILES for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium) is Cc1ccc[nH+]c1C.Cc1ccc[nH+]c1C.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.
What is the InChIKey of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium)?
The InChIKey is ARFAJCIGVYJSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9N.C6H2Cl2O4/c2*1-6-4-3-5-8-7(6)2;7-1-3(9)5(11)2(8)6(12)4(1)10/h2*3-5H,1-2H3;9,12H.
What are the key properties of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium)?
2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium) has a molecular weight of 423.30 g/mol, XLogP of 0.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,3-dimethylpyridin-1-ium) is sourced from PubChem (CID 139202288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).