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

C18H16Br2N2O4 — CID 139061678

IUPAC2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)
SMILESCc1ccc[nH+]c1.Cc1ccc[nH+]c1.O=C1C([O-])=C(Br)C(=O)C([O-])=C1Br
InChIInChI=1S/C6H2Br2O4.2C6H7N/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
InChIKeyMUNSLLJGQGABOQ-UHFFFAOYSA-N
MW484.14 g/mol
LogP0.69
Rot. Bonds

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

2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium) (PubChem CID 139061678) has the molecular formula C18H16Br2N2O4 and a molecular weight of 484.14 g/mol. Its IUPAC name is 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium).

Molecular Properties

Compound Name2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)
PubChem CID139061678
Molecular FormulaC18H16Br2N2O4
Molecular Weight484.14 g/mol
Exact Mass481.95
IUPAC Name2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)
SMILESCc1ccc[nH+]c1.Cc1ccc[nH+]c1.O=C1C([O-])=C(Br)C(=O)C([O-])=C1Br
InChIInChI=1S/C6H2Br2O4.2C6H7N/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
InChIKeyMUNSLLJGQGABOQ-UHFFFAOYSA-N
XLogP0.69
TPSA108.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.14
LogP ≤ 50.69
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-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(2-picolinium) bromanilate
CID 139061677
2,5-Dimethylpyridinium bromanilate
CID 139061679
3-Bromo-4-methylpyridinium bromanilate
CID 139061680
2,3-Dimethylpyridinium bromanilate
CID 139061681
2-Bromo-3-methylpyridine-bromanilic acid (1/1)
CID 139061682
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;4-pyridin-1-ium-4-ylpyridin-1-ium
CID 139183749
Bis (4-picoline) chloranilate
CID 139197383
Bis(4-picoline) chloranilate tetrahydrate
CID 139197384
3-Picoline chloranilate
CID 139197386
Bis(3-picoline) chloranilate
CID 139197387

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)?
The IUPAC name of 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium) (CID 139061678) is 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium).
What is the SMILES notation for 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)?
The canonical SMILES for 2,5-dibromo-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(Br)C(=O)C([O-])=C1Br.
What is the InChIKey of 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)?
The InChIKey is MUNSLLJGQGABOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2Br2O4.2C6H7N/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.
What are the key properties of 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium)?
2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium) has a molecular weight of 484.14 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(3-methylpyridin-1-ium) is sourced from PubChem (CID 139061678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).