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Also known as: 122628-50-6, Methoxatin disodium salt, Methoxatin disodium, Pyrroloquinoline quinone disodium salt, Disodium;2-carboxy-4,5-dioxo-1h-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate, Pyrroloquinoline quinone disodium

Molecular Formula

C₁₄H₄N₂Na₂O₈

Molecular Weight

374.17 g/mol

InChI Key

UFVBOGYDCJNLPM-UHFFFAOYSA-L

1 2D Structure

Pyrroloquinoline Quinone Disodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;2-carboxy-4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate

2.1.2 InChI

InChI=1S/C14H6N2O8.2Na/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18;;/h1-2,15H,(H,19,20)(H,21,22)(H,23,24);;/q;2*+1/p-2

2.1.3 InChI Key

UFVBOGYDCJNLPM-UHFFFAOYSA-L

2.1.4 Canonical SMILES

C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)O)N=C1C(=O)[O-])C(=O)[O-].[Na+].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 122628-50-6

2. Methoxatin Disodium Salt

3. Methoxatin Disodium

4. Pyrroloquinoline Quinone Disodium Salt

5. Disodium;2-carboxy-4,5-dioxo-1h-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate

6. Pyrroloquinoline Quinone Disodium

7. Disodium Pyrroloquinolinedione Tricarboxylate

8. 1h-pyrrolo(2,3-f)quinoline-2,7,9-tricarboxylic Acid, 4,5-dihydro-4,5-dioxo-, Disodium Salt

9. 8wx58adb2e

10. Pyrroloquinolinequinone Disodium Salt

11. Pqq

12. Unii-8wx58adb2e

13. Methoxatin (disodium Salt)

14. Schembl16277415

15. Dtxsid10924223

16. Bcp16823

17. Mfcd00151711

18. Akos037647712

19. Ccg-268344

20. Ft-0690199

21. C71852

22. A927467

23. J-004837

24. Disodium 2-carboxy-4,5-dioxo-4,5-dihydro-1h-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate

25. Sodium 2-carboxy-4,5-dioxo-4,5-dihydro-1h-pyrrolo[2,3-f]quinoline-7,9-dicarboxylate

26. Sodium 9-carboxy-4,5-dioxo-4,5-dihydro-1h-pyrrolo[2,3-f]quinoline-2,7-dicarboxylate

2.3 Create Date

2005-08-09

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₄N₂Na₂O₈
Molecular Weight	374.17 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	1
Exact Mass	373.97630365 g/mol
Monoisotopic Mass	373.97630365 g/mol
Topological Polar Surface Area	180 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	636
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3