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

C18H18Cl4N2O4 — CID 139197359

IUPAC2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride
SMILESCc1cccc[nH+]1.Cc1cccc[nH+]1.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.[Cl-].[Cl-]
InChIInChI=1S/C6H2Cl2O4.2C6H7N.2ClH/c7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-6-4-2-3-5-7-6;;/h9,12H;2*2-5H,1H3;2*1H
InChIKeyKAGQHKWBPMMGFY-UHFFFAOYSA-N
MW468.16 g/mol
LogP-3.22
Rot. Bonds

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

2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride (PubChem CID 139197359) has the molecular formula C18H18Cl4N2O4 and a molecular weight of 468.16 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride.

Molecular Properties

Compound Name2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride
PubChem CID139197359
Molecular FormulaC18H18Cl4N2O4
Molecular Weight468.16 g/mol
Exact Mass466.00
IUPAC Name2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride
SMILESCc1cccc[nH+]1.Cc1cccc[nH+]1.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.[Cl-].[Cl-]
InChIInChI=1S/C6H2Cl2O4.2C6H7N.2ClH/c7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-6-4-2-3-5-7-6;;/h9,12H;2*2-5H,1H3;2*1H
InChIKeyKAGQHKWBPMMGFY-UHFFFAOYSA-N
XLogP-3.22
TPSA102.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.16
LogP ≤ 5-3.22
H-Bond Donors ≤ 52
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-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride?
The IUPAC name of 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride (CID 139197359) is 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride.
What is the SMILES notation for 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride?
The canonical SMILES for 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride is Cc1cccc[nH+]1.Cc1cccc[nH+]1.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.[Cl-].[Cl-].
What is the InChIKey of 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride?
The InChIKey is KAGQHKWBPMMGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2O4.2C6H7N.2ClH/c7-1-3(9)5(11)2(8)6(12)4(1)10;2*1-6-4-2-3-5-7-6;;/h9,12H;2*2-5H,1H3;2*1H.
What are the key properties of 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride?
2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride has a molecular weight of 468.16 g/mol, XLogP of -3.22, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride is sourced from PubChem (CID 139197359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).