3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium

C33H32N2O7 — CID 139195751

IUPAC3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium
SMILESCN(C)C=O.Cc1c[nH+]cc(C)c1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1[O-]
InChIInChI=1S/C23H16O6.C7H9N.C3H7NO/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-6-3-7(2)5-8-4-6;1-4(2)3-5/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-5H,1-2H3;3H,1-2H3
InChIKeyFYWMDQGNKAOSES-UHFFFAOYSA-N
MW568.63 g/mol
LogP4.58
Rot. Bonds5

About 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium

3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium (PubChem CID 139195751) has the molecular formula C33H32N2O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium.

Molecular Properties

Compound Name3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium
PubChem CID139195751
Molecular FormulaC33H32N2O7
Molecular Weight568.63 g/mol
Exact Mass568.22
IUPAC Name3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium
SMILESCN(C)C=O.Cc1c[nH+]cc(C)c1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1[O-]
InChIInChI=1S/C23H16O6.C7H9N.C3H7NO/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-6-3-7(2)5-8-4-6;1-4(2)3-5/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-5H,1-2H3;3H,1-2H3
InChIKeyFYWMDQGNKAOSES-UHFFFAOYSA-N
XLogP4.58
TPSA152.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bis(3-hydroxynaphthalene-2-carboxylic acid);4-pyridin-4-ylpyridine
CID 71427966
Quinolinium 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylate)
CID 129656383
Pamoic acid . 2pyridine
CID 139054891
4,4'-Bipyridyl N,N'-dioxide-3-hydroxy-2-naphthoic acid (1/2)
CID 139060082
1,10-Phenanthrolin-1-ium pamoate N,N-dimethylformamide solvate
CID 139071279
4-[(3-Carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;4-pyridin-4-ylpyridine
CID 139147386
2,4 lutidinium pamoate DMF solvate
CID 139195749
3,4 lutidinium pamoate DMF solvate
CID 139195750
2,3 lutidinium pamoate NMP solvate
CID 139195752
Bis(2-picoline) pamoaic acid co-crystal
CID 139195755
2-picolinium pamoate THF solvate
CID 139195757
Bis(4-picolinium) pamoate
CID 139195758

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium?
The IUPAC name of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium (CID 139195751) is 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium.
What is the SMILES notation for 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium?
The canonical SMILES for 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium is CN(C)C=O.Cc1c[nH+]cc(C)c1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1[O-].
What is the InChIKey of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium?
The InChIKey is FYWMDQGNKAOSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6.C7H9N.C3H7NO/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;1-6-3-7(2)5-8-4-6;1-4(2)3-5/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-5H,1-2H3;3H,1-2H3.
What are the key properties of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium?
3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium has a molecular weight of 568.63 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,5-dimethylpyridin-1-ium is sourced from PubChem (CID 139195751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).