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

C18H24Cl2N2O8 — CID 139197384

IUPAC2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(4-methylpyridin-1-ium);tetrahydrate
SMILESCc1cc[nH+]cc1.Cc1cc[nH+]cc1.O.O.O.O.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C6H2Cl2O4.2C6H7N.4H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-6-2-4-7-5-3-6;;;;/h9,12H;2*2-5H,1H3;4*1H2
InChIKeyFHXMJGHFICKDGN-UHFFFAOYSA-N
MW467.30 g/mol
LogP-2.92
Rot. Bonds

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

2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(4-methylpyridin-1-ium);tetrahydrate (PubChem CID 139197384) has the molecular formula C18H24Cl2N2O8 and a molecular weight of 467.30 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(4-methylpyridin-1-ium);tetrahydrate.

Molecular Properties

Compound Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(4-methylpyridin-1-ium);tetrahydrate
PubChem CID139197384
Molecular FormulaC18H24Cl2N2O8
Molecular Weight467.30 g/mol
Exact Mass466.09
IUPAC Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(4-methylpyridin-1-ium);tetrahydrate
SMILESCc1cc[nH+]cc1.Cc1cc[nH+]cc1.O.O.O.O.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C6H2Cl2O4.2C6H7N.4H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-6-2-4-7-5-3-6;;;;/h9,12H;2*2-5H,1H3;4*1H2
InChIKeyFHXMJGHFICKDGN-UHFFFAOYSA-N
XLogP-2.92
TPSA234.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.30
LogP ≤ 5-2.92
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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Related Compounds

2,5-Dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dien-1-olate;pyridin-1-ium;hydrate
CID 139056679
4,4'-Ethylenedipyridinium dimaleate
CID 139058697
2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(dichloromethane);(E)-1-pyridin-1-ium-4-yl-N-[(E)-pyridin-1-ium-4-ylmethylideneamino]methanimine
CID 139058946
Bis(3-picolinium) bromanilate
CID 139061678
1,4-Bis[(4-pyridinium)ethynyl]benzene chloranilate
CID 139064749
Bis(4-aminopyridinium) 2,5-dioxidobenzoquinone dihydrate
CID 139064880
2,5-Dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate
CID 139067078
2,5-Dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(2,4,6-trimethylpyridin-1-ium)
CID 139067137
Pyridine-3-carbonitrile-chloranilic acid (2/1) acetonitrile disolvate
CID 139077444
4-Cyanopyridinium hydrogen chloranilate
CID 139084604
2,5-Dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;4-pyridin-1-ium-4-ylpyridin-1-ium
CID 139183749
2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;2-[(E)-2-pyridin-1-ium-2-ylethenyl]pyridin-1-ium
CID 139183750

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(4-methylpyridin-1-ium);tetrahydrate?
The IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(4-methylpyridin-1-ium);tetrahydrate (CID 139197384) is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(4-methylpyridin-1-ium);tetrahydrate.
What is the SMILES notation for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(4-methylpyridin-1-ium);tetrahydrate?
The canonical SMILES for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(4-methylpyridin-1-ium);tetrahydrate is Cc1cc[nH+]cc1.Cc1cc[nH+]cc1.O.O.O.O.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(4-methylpyridin-1-ium);tetrahydrate?
The InChIKey is FHXMJGHFICKDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2O4.2C6H7N.4H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-6-2-4-7-5-3-6;;;;/h9,12H;2*2-5H,1H3;4*1H2.
What are the key properties of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(4-methylpyridin-1-ium);tetrahydrate?
2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(4-methylpyridin-1-ium);tetrahydrate has a molecular weight of 467.30 g/mol, XLogP of -2.92, 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(4-methylpyridin-1-ium);tetrahydrate is sourced from PubChem (CID 139197384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).