bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate

C24H24N2O12 — CID 139207315

IUPACbis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
SMILESO.O.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C7H6O5.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-8H;2*1-2,8-10H,(H,11,12);2*1H2
InChIKeyYBMCYJPLXMAIAI-UHFFFAOYSA-N
MW532.46 g/mol
LogP-0.93
Rot. Bonds3

About bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate

bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate (PubChem CID 139207315) has the molecular formula C24H24N2O12 and a molecular weight of 532.46 g/mol. Its IUPAC name is bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate.

Molecular Properties

Compound Namebis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
PubChem CID139207315
Molecular FormulaC24H24N2O12
Molecular Weight532.46 g/mol
Exact Mass532.13
IUPAC Namebis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate
SMILESO.O.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.2C7H6O5.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-8H;2*1-2,8-10H,(H,11,12);2*1H2
InChIKeyYBMCYJPLXMAIAI-UHFFFAOYSA-N
XLogP-0.93
TPSA292.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 5-0.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?
The IUPAC name of bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate (CID 139207315) is bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate.
What is the SMILES notation for bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?
The canonical SMILES for bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate is O.O.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.c1cc(-c2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?
The InChIKey is YBMCYJPLXMAIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C7H6O5.2H2O/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*8-4-1-3(7(11)12)2-5(9)6(4)10;;/h1-8H;2*1-2,8-10H,(H,11,12);2*1H2.
What are the key properties of bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate?
bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate has a molecular weight of 532.46 g/mol, XLogP of -0.93, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-carboxy-2,6-dihydroxyphenolate);4-pyridin-1-ium-4-ylpyridin-1-ium;dihydrate is sourced from PubChem (CID 139207315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).