3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane

C33H31NO7 — CID 139195757

IUPAC3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane
SMILESC1CCOC1.Cc1cccc[nH+]1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1[O-]
InChIInChI=1S/C23H16O6.C6H7N.C4H8O/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;1-6-4-2-3-5-7-6;1-2-4-5-3-1/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2-5H,1H3;1-4H2
InChIKeyLYZABPHJVWWVEU-UHFFFAOYSA-N
MW553.61 g/mol
LogP5.37
Rot. Bonds4

About 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane

3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane (PubChem CID 139195757) has the molecular formula C33H31NO7 and a molecular weight of 553.61 g/mol. Its IUPAC name is 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane.

Molecular Properties

Compound Name3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane
PubChem CID139195757
Molecular FormulaC33H31NO7
Molecular Weight553.61 g/mol
Exact Mass553.21
IUPAC Name3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane
SMILESC1CCOC1.Cc1cccc[nH+]1.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1[O-]
InChIInChI=1S/C23H16O6.C6H7N.C4H8O/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;1-6-4-2-3-5-7-6;1-2-4-5-3-1/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2-5H,1H3;1-4H2
InChIKeyLYZABPHJVWWVEU-UHFFFAOYSA-N
XLogP5.37
TPSA141.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.61
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1-(1-hydroxynaphthalen-2-yl)-3-(1H-pyrrol-2-yl)prop-2-en-1-one
CID 155543459
(E)-1-(3-hydroxynaphthalen-2-yl)-3-pyridin-2-ylprop-2-en-1-one
CID 122189984
Methyl 4-[6-[3-[dimethylamino(methoxy)methyl]-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoate
CID 167167837
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
3,5 lutidinium pamoate DMF solvate
CID 139195751

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane?
The IUPAC name of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane (CID 139195757) is 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane.
What is the SMILES notation for 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane?
The canonical SMILES for 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane is C1CCOC1.Cc1cccc[nH+]1.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-methylpyridin-1-ium;oxolane?
The InChIKey is LYZABPHJVWWVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6.C6H7N.C4H8O/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;1-6-4-2-3-5-7-6;1-2-4-5-3-1/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2-5H,1H3;1-4H2.
What are the key properties of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane?
3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;2-methylpyridin-1-ium;oxolane has a molecular weight of 553.61 g/mol, XLogP of 5.37, 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-methylpyridin-1-ium;oxolane is sourced from PubChem (CID 139195757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).