3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium)

C33H26N2O6 — CID 139054891

IUPAC3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium)
SMILESO=C(O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1[O-].c1cc[nH+]cc1.c1cc[nH+]cc1
InChIInChI=1S/C23H16O6.2C5H5N/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;2*1-2-4-6-5-3-1/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*1-5H
InChIKeyPMMVPBGVGJENJI-UHFFFAOYSA-N
MW546.58 g/mol
LogP4.13
Rot. Bonds4

About 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium)

3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium) (PubChem CID 139054891) has the molecular formula C33H26N2O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium).

Molecular Properties

Compound Name3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium)
PubChem CID139054891
Molecular FormulaC33H26N2O6
Molecular Weight546.58 g/mol
Exact Mass546.18
IUPAC Name3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium)
SMILESO=C(O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1[O-].c1cc[nH+]cc1.c1cc[nH+]cc1
InChIInChI=1S/C23H16O6.2C5H5N/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;2*1-2-4-6-5-3-1/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*1-5H
InChIKeyPMMVPBGVGJENJI-UHFFFAOYSA-N
XLogP4.13
TPSA149.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium) with MolForge

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Related Compounds

4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid
CID 91970657
(E)-1-(1-hydroxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 12921022
2,4,5-Trihydroxy-7-methyl-1,3-dipyridin-3-ylanthracene-9,10-dione
CID 137647506
(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
Bis(3-hydroxynaphthalene-2-carboxylic acid);4-pyridin-4-ylpyridine
CID 71427966
Quinolinium 4,4'-methylenebis(3-hydroxy-2-naphthalenecarboxylate)
CID 129656383
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
4,4'-(Ethene-1,2-diyl)dipyridinium bis[4-(2-carboxybenzoyl)benzoate]]
CID 139078033
4,4'-(Ethane-1,2-diyl)dipyridinium bis(2-hydroxybenzoate)
CID 139079990
bis(3-carboxy-2-(2,6-dicarboxyphenyl)benzoate);pyrene;4-[(E)-2-pyridin-1-ium-4-ylethenyl]pyridin-1-ium
CID 139144606

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium)?
The IUPAC name of 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium) (CID 139054891) is 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium).
What is the SMILES notation for 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium)?
The canonical SMILES for 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium) is O=C(O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1[O-].c1cc[nH+]cc1.c1cc[nH+]cc1.
What is the InChIKey of 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium)?
The InChIKey is PMMVPBGVGJENJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O6.2C5H5N/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;2*1-2-4-6-5-3-1/h1-10,24-25H,11H2,(H,26,27)(H,28,29);2*1-5H.
What are the key properties of 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium)?
3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium) has a molecular weight of 546.58 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-1-[(3-carboxy-2-oxidonaphthalen-1-yl)methyl]naphthalen-2-olate;bis(pyridin-1-ium) is sourced from PubChem (CID 139054891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).