4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium

C11H16N2O5 — CID 87904175

IUPAC4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium
SMILESC1C[NH2+]CCN1.O=C(O)c1cc(O)c([O-])c(O)c1
InChIInChI=1S/C7H6O5.C4H10N2/c8-4-1-3(7(11)12)2-5(9)6(4)10;1-2-6-4-3-5-1/h1-2,8-10H,(H,11,12);5-6H,1-4H2
InChIKeyKWXFZWGKEPKUAI-UHFFFAOYSA-N
MW256.26 g/mol
LogP-1.98
Rot. Bonds1

About 4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium

4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium (PubChem CID 87904175) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium.

Molecular Properties

Compound Name4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium
PubChem CID87904175
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium
SMILESC1C[NH2+]CCN1.O=C(O)c1cc(O)c([O-])c(O)c1
InChIInChI=1S/C7H6O5.C4H10N2/c8-4-1-3(7(11)12)2-5(9)6(4)10;1-2-6-4-3-5-1/h1-2,8-10H,(H,11,12);5-6H,1-4H2
InChIKeyKWXFZWGKEPKUAI-UHFFFAOYSA-N
XLogP-1.98
TPSA129.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-1.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

tetrakis(4-carboxy-2,6-dihydroxyphenolate);tin(4+)
CID 175913194
bismuth 4-carboxy-2,6-dihydroxyphenolate
CID 54698176
trisodium;tris(4-carboxy-2,6-dihydroxyphenolate)
CID 139835133
hexakis(4-carboxy-2,6-dihydroxyphenolate);gadolinium(3+);scandium(3+)
CID 173410095
bismuth;copper;pentakis(4-carboxy-2,6-dihydroxyphenolate)
CID 175210164
bismuth;4-carboxy-2,6-dihydroxyphenolate;hydroxide;iodide
CID 54682471
4-carboxy-2,6-dihydroxyphenolate;trimethylazanium;chloride
CID 174633129
4-carboxy-2-(5-carboxy-3-hydroxy-2-oxidophenyl)-6-hydroxyphenolate
CID 54750826
4-carboxy-2,6-dihydroxyphenolate;tetraethylazanium
CID 54723196
CID 173368262
CID 173368262
3,4,5-trihydroxybenzoic acid
CID 370
calcium bis(4-carboxy-2-hydroxyphenolate)
CID 68865132

Frequently Asked Questions

What is the IUPAC name of 4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium?
The IUPAC name of 4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium (CID 87904175) is 4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium.
What is the SMILES notation for 4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium?
The canonical SMILES for 4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium is C1C[NH2+]CCN1.O=C(O)c1cc(O)c([O-])c(O)c1.
What is the InChIKey of 4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium?
The InChIKey is KWXFZWGKEPKUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5.C4H10N2/c8-4-1-3(7(11)12)2-5(9)6(4)10;1-2-6-4-3-5-1/h1-2,8-10H,(H,11,12);5-6H,1-4H2.
What are the key properties of 4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium?
4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium has a molecular weight of 256.26 g/mol, XLogP of -1.98, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carboxy-2,6-dihydroxyphenolate;piperazin-1-ium is sourced from PubChem (CID 87904175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).