bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium

C32H24N2O8 — CID 139060082

IUPACbis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
SMILESO=C(O)c1cc2ccccc2cc1O.O=C(O)c1cc2ccccc2cc1O.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/2C11H8O3.C10H8N2O2/c2*12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h2*1-6,12H,(H,13,14);1-8H
InChIKeyVJIRTMDUMHAOMW-UHFFFAOYSA-N
MW564.55 g/mol
LogP5.11
Rot. Bonds3

About bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium

bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium (PubChem CID 139060082) has the molecular formula C32H24N2O8 and a molecular weight of 564.55 g/mol. Its IUPAC name is bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium.

Molecular Properties

Compound Namebis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
PubChem CID139060082
Molecular FormulaC32H24N2O8
Molecular Weight564.55 g/mol
Exact Mass564.15
IUPAC Namebis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium
SMILESO=C(O)c1cc2ccccc2cc1O.O=C(O)c1cc2ccccc2cc1O.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/2C11H8O3.C10H8N2O2/c2*12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h2*1-6,12H,(H,13,14);1-8H
InChIKeyVJIRTMDUMHAOMW-UHFFFAOYSA-N
XLogP5.11
TPSA168.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium with MolForge

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Launch Full Analysis

Related Compounds

(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 12921022
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 21239772
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 132544693
2-Hydroxy-6-(3-pyridinyl)-1-naphthalenecarboxaldehyde
CID 25160989
2,4,5-Trihydroxy-7-methyl-1,3-dipyridin-3-ylanthracene-9,10-dione
CID 137647506
(E)-1-(3-hydroxynaphthalen-2-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 122189984
(E)-1-(3-hydroxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 122189985
(E)-1-(3-hydroxynaphthalen-2-yl)-3-pyridin-4-ylprop-2-en-1-one
CID 122189986
1,3,8-Trihydroxy-6-methyl-2-pyridin-4-ylanthracene-9,10-dione
CID 137639089
1,3,8-Trihydroxy-6-methyl-2-pyridin-3-ylanthracene-9,10-dione
CID 137653432
2-Hydroxy-6-(4-isoquinolinyl)-1-naphthalenecarboxaldehyde
CID 59599739
2-Hydroxy-5-[8-(1-oxidopyridin-1-ium-4-yl)naphthalen-1-yl]benzaldehyde
CID 86299711

Frequently Asked Questions

What is the IUPAC name of bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
The IUPAC name of bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium (CID 139060082) is bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium.
What is the SMILES notation for bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
The canonical SMILES for bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium is O=C(O)c1cc2ccccc2cc1O.O=C(O)c1cc2ccccc2cc1O.[O-][n+]1ccc(-c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
The InChIKey is VJIRTMDUMHAOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8O3.C10H8N2O2/c2*12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h2*1-6,12H,(H,13,14);1-8H.
What are the key properties of bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium?
bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium has a molecular weight of 564.55 g/mol, XLogP of 5.11, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-hydroxynaphthalene-2-carboxylic acid);1-oxido-4-(1-oxidopyridin-1-ium-4-yl)pyridin-1-ium is sourced from PubChem (CID 139060082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).