3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate

C16H20N4O6 — CID 139064880

IUPAC3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate
SMILESNc1cc[nH+]cc1.Nc1cc[nH+]cc1.O.O.O=C1C=C([O-])C(=O)C=C1[O-]
InChIInChI=1S/C6H4O4.2C5H6N2.2H2O/c7-3-1-4(8)6(10)2-5(3)9;2*6-5-1-3-7-4-2-5;;/h1-2,7,10H;2*1-4H,(H2,6,7);2*1H2
InChIKeyHPKDJHYUQHHNFC-UHFFFAOYSA-N
MW364.36 g/mol
LogP-3.86
Rot. Bonds

About 3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate

3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate (PubChem CID 139064880) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is 3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate.

Molecular Properties

Compound Name3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate
PubChem CID139064880
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate
SMILESNc1cc[nH+]cc1.Nc1cc[nH+]cc1.O.O.O=C1C=C([O-])C(=O)C=C1[O-]
InChIInChI=1S/C6H4O4.2C5H6N2.2H2O/c7-3-1-4(8)6(10)2-5(3)9;2*6-5-1-3-7-4-2-5;;/h1-2,7,10H;2*1-4H,(H2,6,7);2*1H2
InChIKeyHPKDJHYUQHHNFC-UHFFFAOYSA-N
XLogP-3.86
TPSA223.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 5-3.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate?
The IUPAC name of 3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate (CID 139064880) is 3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate.
What is the SMILES notation for 3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate?
The canonical SMILES for 3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate is Nc1cc[nH+]cc1.Nc1cc[nH+]cc1.O.O.O=C1C=C([O-])C(=O)C=C1[O-].
What is the InChIKey of 3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate?
The InChIKey is HPKDJHYUQHHNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4O4.2C5H6N2.2H2O/c7-3-1-4(8)6(10)2-5(3)9;2*6-5-1-3-7-4-2-5;;/h1-2,7,10H;2*1-4H,(H2,6,7);2*1H2.
What are the key properties of 3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate?
3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate has a molecular weight of 364.36 g/mol, XLogP of -3.86, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dioxocyclohexa-1,4-diene-1,4-diolate;bis(pyridin-1-ium-4-amine);dihydrate is sourced from PubChem (CID 139064880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).