bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium

C26H24N2O6 — CID 139079990

IUPACbis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium
SMILESO=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].c1cc(CCc2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C12H12N2.2C7H6O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-6-4-2-1-3-5(6)7(9)10/h3-10H,1-2H2;2*1-4,8H,(H,9,10)
InChIKeyDDUIOMZXONMKBH-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.02
Rot. Bonds5

About bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium

bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium (PubChem CID 139079990) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium.

Molecular Properties

Compound Namebis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium
PubChem CID139079990
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Namebis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium
SMILESO=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].c1cc(CCc2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C12H12N2.2C7H6O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-6-4-2-1-3-5(6)7(9)10/h3-10H,1-2H2;2*1-4,8H,(H,9,10)
InChIKeyDDUIOMZXONMKBH-UHFFFAOYSA-N
XLogP2.02
TPSA149.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Copper, bis(2-hydroxybenzoato-O(sup 1),O(sup 2))(3-(1-methyl-2-pyrrolidinyl)pyridine-N(sup 1))-
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Zinc, bis(2-hydroxybenzoato)(3-(1-methyl-2-pyrrolidinyl)pyridine)-
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(+/-)-Nicotine-d3 salicylate salt
CID 16219762
(E)-N-[4-[1-(2-hydroxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 134458728
4-[2-[[3-(Aminomethyl)anilino]methyl]-4-pyridinyl]-2-hydroxybenzoic acid
CID 170647009
4-[5-[[3-(Aminomethyl)anilino]methyl]-3-pyridinyl]-2-hydroxybenzoic acid
CID 170647034
4-[4-[[3-(Aminomethyl)anilino]methyl]-2-pyridinyl]-2-hydroxybenzoic acid
CID 170647035
2-hydroxybenzoic acid;bis((2-hydroxybenzoyl)oxidanium);manganese;3-[(2R)-1-methylpyrrolidin-2-yl]pyridine
CID 16684723

Frequently Asked Questions

What is the IUPAC name of bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium?
The IUPAC name of bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium (CID 139079990) is bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium.
What is the SMILES notation for bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium?
The canonical SMILES for bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium is O=C(O)c1ccccc1[O-].O=C(O)c1ccccc1[O-].c1cc(CCc2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium?
The InChIKey is DDUIOMZXONMKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2.2C7H6O3/c1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;2*8-6-4-2-1-3-5(6)7(9)10/h3-10H,1-2H2;2*1-4,8H,(H,9,10).
What are the key properties of bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium?
bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium has a molecular weight of 460.49 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-carboxyphenolate);4-(2-pyridin-1-ium-4-ylethyl)pyridin-1-ium is sourced from PubChem (CID 139079990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).