3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one

C35H34N2O7 — CID 139195752

IUPAC3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one
SMILESCN1CCCC1=O.Cc1ccc[nH+]c1C.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1[O-]
InChIInChI=1S/C23H16O6.C7H9N.C5H9NO/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;1-6-4-3-5-8-7(6)2;1-6-4-2-3-5(6)7/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-5H,1-2H3;2-4H2,1H3
InChIKeyPGUXNKBONBGOGS-UHFFFAOYSA-N
MW594.66 g/mol
LogP5.12
Rot. Bonds4

About 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one

3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one (PubChem CID 139195752) has the molecular formula C35H34N2O7 and a molecular weight of 594.66 g/mol. Its IUPAC name is 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one
PubChem CID139195752
Molecular FormulaC35H34N2O7
Molecular Weight594.66 g/mol
Exact Mass594.24
IUPAC Name3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one
SMILESCN1CCCC1=O.Cc1ccc[nH+]c1C.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1[O-]
InChIInChI=1S/C23H16O6.C7H9N.C5H9NO/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;1-6-4-3-5-8-7(6)2;1-6-4-2-3-5(6)7/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-5H,1-2H3;2-4H2,1H3
InChIKeyPGUXNKBONBGOGS-UHFFFAOYSA-N
XLogP5.12
TPSA152.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one 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

3-hydroxy-N'-(1H-pyrrol-2-ylmethylene)-2-naphthohydrazide
CID 135521778
(E)-1-(1-hydroxynaphthalen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 155543459
3-hydroxy-N-[2-(1H-indol-3-yl)ethyl]naphthalene-2-carboxamide
CID 17529288
Octreotide pamoate
CID 44194024
3-hydroxy-N-[(E)-1-(1H-pyrrol-2-yl)ethylideneamino]naphthalene-2-carboxamide
CID 135730495
Vapreotide pamoate
CID 87856398
3-[2-[4-(4,4-difluoropiperidine-1-carbonyl)-3-hydroxyphenyl]ethynyl]-2-(1H-indol-6-yl)benzoic acid
CID 122688569
2-[2-(6-Hydroxynaphthalen-2-yl)pyridin-4-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;2,2,2-trifluoroacetic acid
CID 135525435
4-[6-[3-(Dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoic acid
CID 169102494
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

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one?
The IUPAC name of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one (CID 139195752) is 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one?
The canonical SMILES for 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one is CN1CCCC1=O.Cc1ccc[nH+]c1C.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;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one?
The InChIKey is PGUXNKBONBGOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6.C7H9N.C5H9NO/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;1-6-4-3-5-8-7(6)2;1-6-4-2-3-5(6)7/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-5H,1-2H3;2-4H2,1H3.
What are the key properties of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one?
3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one has a molecular weight of 594.66 g/mol, XLogP of 5.12, 4 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;2,3-dimethylpyridin-1-ium;1-methylpyrrolidin-2-one is sourced from PubChem (CID 139195752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).