bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol)

C32H26N2O8 — CID 139195448

IUPACbis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol)
SMILESO=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].Oc1cccc2ccc[nH+]c12.Oc1cccc2ccc[nH+]c12
InChIInChI=1S/2C9H7NO.2C7H6O3/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;2*8-6-4-2-1-3-5(6)7(9)10/h2*1-6,11H;2*1-4,8H,(H,9,10)
InChIKeyIGPKRDVHEXATRF-UHFFFAOYSA-N
MW566.57 g/mol
LogP3.64
Rot. Bonds2

About bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol)

bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol) (PubChem CID 139195448) has the molecular formula C32H26N2O8 and a molecular weight of 566.57 g/mol. Its IUPAC name is bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol).

Molecular Properties

Compound Namebis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol)
PubChem CID139195448
Molecular FormulaC32H26N2O8
Molecular Weight566.57 g/mol
Exact Mass566.17
IUPAC Namebis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol)
SMILESO=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].Oc1cccc2ccc[nH+]c12.Oc1cccc2ccc[nH+]c12
InChIInChI=1S/2C9H7NO.2C7H6O3/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;2*8-6-4-2-1-3-5(6)7(9)10/h2*1-6,11H;2*1-4,8H,(H,9,10)
InChIKeyIGPKRDVHEXATRF-UHFFFAOYSA-N
XLogP3.64
TPSA189.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol)?
The IUPAC name of bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol) (CID 139195448) is bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol).
What is the SMILES notation for bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol)?
The canonical SMILES for bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol) is O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].Oc1cccc2ccc[nH+]c12.Oc1cccc2ccc[nH+]c12.
What is the InChIKey of bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol)?
The InChIKey is IGPKRDVHEXATRF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H7NO.2C7H6O3/c2*11-8-5-1-3-7-4-2-6-10-9(7)8;2*8-6-4-2-1-3-5(6)7(9)10/h2*1-6,11H;2*1-4,8H,(H,9,10).
What are the key properties of bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol)?
bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol) has a molecular weight of 566.57 g/mol, XLogP of 3.64, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxyphenolate);bis(quinolin-1-ium-8-ol) is sourced from PubChem (CID 139195448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).