Pyrroloquinoline quinone disodium salt

C14H6N2Na2O8 — CID 66657480

IUPAC—
SMILESO=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2.[Na].[Na]
InChIInChI=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);;
InChIKeyMKPHMOAXBWUCGG-UHFFFAOYSA-N
MW376.19 g/mol
LogP-0.21
Rot. Bonds3

About Pyrroloquinoline quinone disodium salt

Pyrroloquinoline quinone disodium salt (PubChem CID 66657480) has the molecular formula C14H6N2Na2O8 and a molecular weight of 376.19 g/mol.

Molecular Properties

Compound NamePyrroloquinoline quinone disodium salt
PubChem CID66657480
Molecular FormulaC14H6N2Na2O8
Molecular Weight376.19 g/mol
Exact Mass375.99
IUPAC Name—
SMILESO=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2.[Na].[Na]
InChIInChI=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);;
InChIKeyMKPHMOAXBWUCGG-UHFFFAOYSA-N
XLogP-0.21
TPSA174.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.19
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Pyrroloquinoline quinone disodium salt?
The IUPAC name of Pyrroloquinoline quinone disodium salt (CID 66657480) is not available.
What is the SMILES notation for Pyrroloquinoline quinone disodium salt?
The canonical SMILES for Pyrroloquinoline quinone disodium salt is O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2.[Na].[Na].
What is the InChIKey of Pyrroloquinoline quinone disodium salt?
The InChIKey is MKPHMOAXBWUCGG-UHFFFAOYSA-N. The full InChI is 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);;.
What are the key properties of Pyrroloquinoline quinone disodium salt?
Pyrroloquinoline quinone disodium salt has a molecular weight of 376.19 g/mol, XLogP of -0.21, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Pyrroloquinoline quinone disodium salt is sourced from PubChem (CID 66657480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).