tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate

C52H54N4O23 — CID 139079452

IUPACtetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate
SMILESO.O.O.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.c1cc(CCc2cc[nH+]cc2)cc[nH+]1.c1cc(CCc2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/2C12H12N2.4C7H6O5.3H2O/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;4*8-4-1-3(7(11)12)2-5(9)6(4)10;;;/h2*3-10H,1-2H2;4*1-2,8-10H,(H,11,12);3*1H2
InChIKeyLWPXLFYFYWSACY-UHFFFAOYSA-N
MW1103.01 g/mol
LogP-0.80
Rot. Bonds10

About tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate

tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate (PubChem CID 139079452) has the molecular formula C52H54N4O23 and a molecular weight of 1103.01 g/mol. Its IUPAC name is tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate.

Molecular Properties

Compound Nametetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate
PubChem CID139079452
Molecular FormulaC52H54N4O23
Molecular Weight1103.01 g/mol
Exact Mass1102.32
IUPAC Nametetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate
SMILESO.O.O.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.c1cc(CCc2cc[nH+]cc2)cc[nH+]1.c1cc(CCc2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/2C12H12N2.4C7H6O5.3H2O/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;4*8-4-1-3(7(11)12)2-5(9)6(4)10;;;/h2*3-10H,1-2H2;4*1-2,8-10H,(H,11,12);3*1H2
InChIKeyLWPXLFYFYWSACY-UHFFFAOYSA-N
XLogP-0.80
TPSA554.34 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.01
LogP ≤ 5-0.80
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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Related Compounds

3,5-Dihydroxybenzoic acid-4,4'-bipyridine (2/3)
CID 139056813
Bis(1,2-di-4-pyridylethene)bis(5-hydroxylisophthalato)zirconium(II) monohydrate
CID 139067473
Gallic acid-4,4'-trans-azo-dipyridine methanol solvate
CID 139084322
Bis(pyridine-3-carboxylic acid);bis(3,4,5-trihydroxybenzoic acid);trihydrate
CID 139144768
1:1 Co-crystal of 4HBA + BPEE
CID 139144828
1:1 Co-crystal of 3HBA + BPEE
CID 139144829
4Phenylpyridine:4-hydroxybenzoicacid
CID 139181798
4-Phenylpyridinium gallate
CID 139196912
4,4'-Bipyridine-3,4,5-trihydroxybenzoic acid-water (1:2:2)
CID 139207315
1,2-Bis(4-pyridyl)ethane-3,4-dihydroxybenzoic acid complex
CID 168346096
bis(2,3-dihydroxybenzoic acid);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine)
CID 168346098
1,2-Bis(4-pyridyl)ethene-2,3-dihydroxybenzoic acid complex
CID 168346099

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate?
The IUPAC name of tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate (CID 139079452) is tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate.
What is the SMILES notation for tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate?
The canonical SMILES for tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate is O.O.O.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.O=C(O)c1cc(O)c([O-])c(O)c1.c1cc(CCc2cc[nH+]cc2)cc[nH+]1.c1cc(CCc2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate?
The InChIKey is LWPXLFYFYWSACY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12N2.4C7H6O5.3H2O/c2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;4*8-4-1-3(7(11)12)2-5(9)6(4)10;;;/h2*3-10H,1-2H2;4*1-2,8-10H,(H,11,12);3*1H2.
What are the key properties of tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate?
tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate has a molecular weight of 1103.01 g/mol, XLogP of -0.80, 10 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-carboxy-2,6-dihydroxyphenolate);bis(4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium);trihydrate is sourced from PubChem (CID 139079452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).