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

C18H22Cl4N2O6 — CID 139197360

IUPAC2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate
SMILESCc1cccc[nH+]1.Cc1cccc[nH+]1.O.O.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.[Cl-].[Cl-]
InChIInChI=1S/C6H2Cl2O4.2C6H7N.2ClH.2H2O/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;2*1H2
InChIKeyADTCLBJHTLMTFZ-UHFFFAOYSA-N
MW504.19 g/mol
LogP-4.87
Rot. Bonds

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

2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate (PubChem CID 139197360) has the molecular formula C18H22Cl4N2O6 and a molecular weight of 504.19 g/mol. Its IUPAC name is 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate.

Molecular Properties

Compound Name2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate
PubChem CID139197360
Molecular FormulaC18H22Cl4N2O6
Molecular Weight504.19 g/mol
Exact Mass502.02
IUPAC Name2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate
SMILESCc1cccc[nH+]1.Cc1cccc[nH+]1.O.O.O=C1C(O)=C(Cl)C(=O)C(O)=C1Cl.[Cl-].[Cl-]
InChIInChI=1S/C6H2Cl2O4.2C6H7N.2ClH.2H2O/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;2*1H2
InChIKeyADTCLBJHTLMTFZ-UHFFFAOYSA-N
XLogP-4.87
TPSA165.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.19
LogP ≤ 5-4.87
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;dihydrate?
The IUPAC name of 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate (CID 139197360) is 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate.
What is the SMILES notation for 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate?
The canonical SMILES for 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate is Cc1cccc[nH+]1.Cc1cccc[nH+]1.O.O.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;dihydrate?
The InChIKey is ADTCLBJHTLMTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Cl2O4.2C6H7N.2ClH.2H2O/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;2*1H2.
What are the key properties of 2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate?
2,5-dichloro-3,6-dihydroxycyclohexa-2,5-diene-1,4-dione;bis(2-methylpyridin-1-ium);dichloride;dihydrate has a molecular weight of 504.19 g/mol, XLogP of -4.87, 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;dihydrate is sourced from PubChem (CID 139197360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).