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

C24H18Cl4N2O8 — CID 139197386

IUPAC2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)
SMILESCc1ccc[nH+]c1.Cc1ccc[nH+]c1.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/2C6H2Cl2O4.2C6H7N/c2*7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-6-3-2-4-7-5-6/h2*9,12H;2*2-5H,1H3
InChIKeyRHWLWXRRSBCVIF-UHFFFAOYSA-N
MW604.23 g/mol
LogP1.53
Rot. Bonds

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

2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium) (PubChem CID 139197386) has the molecular formula C24H18Cl4N2O8 and a molecular weight of 604.23 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium).

Molecular Properties

Compound Name2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)
PubChem CID139197386
Molecular FormulaC24H18Cl4N2O8
Molecular Weight604.23 g/mol
Exact Mass601.98
IUPAC Name2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)
SMILESCc1ccc[nH+]c1.Cc1ccc[nH+]c1.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/2C6H2Cl2O4.2C6H7N/c2*7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-6-3-2-4-7-5-6/h2*9,12H;2*2-5H,1H3
InChIKeyRHWLWXRRSBCVIF-UHFFFAOYSA-N
XLogP1.53
TPSA183.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.23
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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
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
2,5-Dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate
CID 139067078
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
Bis(2-picoline) chloranilate
CID 139197356
2,5-Dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride
CID 139197359
2,5-Dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate
CID 139197360

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)?
The IUPAC name of 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium) (CID 139197386) is 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium).
What is the SMILES notation for 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)?
The canonical SMILES for 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium) is Cc1ccc[nH+]c1.Cc1ccc[nH+]c1.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl.
What is the InChIKey of 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)?
The InChIKey is RHWLWXRRSBCVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H2Cl2O4.2C6H7N/c2*7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-6-3-2-4-7-5-6/h2*9,12H;2*2-5H,1H3.
What are the key properties of 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)?
2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium) has a molecular weight of 604.23 g/mol, XLogP of 1.53, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium) is sourced from PubChem (CID 139197386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).