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

C18H20Cl2N2O6 — CID 139067078

IUPAC2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate
SMILESCc1ccc[nH+]c1.Cc1ccc[nH+]c1.O.O.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C6H2Cl2O4.2C6H7N.2H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-6-3-2-4-7-5-6;;/h9,12H;2*2-5H,1H3;2*1H2
InChIKeyKDFWDFXVNZKIJP-UHFFFAOYSA-N
MW431.27 g/mol
LogP-1.27
Rot. Bonds

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

2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate (PubChem CID 139067078) has the molecular formula C18H20Cl2N2O6 and a molecular weight of 431.27 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate.

Molecular Properties

Compound Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate
PubChem CID139067078
Molecular FormulaC18H20Cl2N2O6
Molecular Weight431.27 g/mol
Exact Mass430.07
IUPAC Name2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate
SMILESCc1ccc[nH+]c1.Cc1ccc[nH+]c1.O.O.O=C1C([O-])=C(Cl)C(=O)C([O-])=C1Cl
InChIInChI=1S/C6H2Cl2O4.2C6H7N.2H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-6-3-2-4-7-5-6;;/h9,12H;2*2-5H,1H3;2*1H2
InChIKeyKDFWDFXVNZKIJP-UHFFFAOYSA-N
XLogP-1.27
TPSA171.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.27
LogP ≤ 5-1.27
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
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(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
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

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate?
The IUPAC name of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate (CID 139067078) is 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate.
What is the SMILES notation for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate?
The canonical SMILES for 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate is Cc1ccc[nH+]c1.Cc1ccc[nH+]c1.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(3-methylpyridin-1-ium);dihydrate?
The InChIKey is KDFWDFXVNZKIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2O4.2C6H7N.2H2O/c7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-6-3-2-4-7-5-6;;/h9,12H;2*2-5H,1H3;2*1H2.
What are the key properties of 2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate?
2,5-dichloro-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium);dihydrate has a molecular weight of 431.27 g/mol, XLogP of -1.27, 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(3-methylpyridin-1-ium);dihydrate is sourced from PubChem (CID 139067078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).