3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,4-dimethylpyridin-1-ium

C33H32N2O7 — CID 139195750

IUPAC3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,4-dimethylpyridin-1-ium
SMILESCN(C)C=O.Cc1cc[nH+]cc1C.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;1-6-3-4-8-5-7(6)2;1-4(2)3-5/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-5H,1-2H3;3H,1-2H3
InChIKeyPRDNOAPFASGFEB-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;3,4-dimethylpyridin-1-ium

3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,4-dimethylpyridin-1-ium (PubChem CID 139195750) 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;3,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,4-dimethylpyridin-1-ium
PubChem CID139195750
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;3,4-dimethylpyridin-1-ium
SMILESCN(C)C=O.Cc1cc[nH+]cc1C.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;1-6-3-4-8-5-7(6)2;1-4(2)3-5/h1-10,24-25H,11H2,(H,26,27)(H,28,29);3-5H,1-2H3;3H,1-2H3
InChIKeyPRDNOAPFASGFEB-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'}

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Related Compounds

4-[4-[[[(1R)-1-isoquinolin-8-ylethyl]amino]methyl]phenyl]-2-methoxybenzoic acid
CID 91970657
4,5-dihydroxy-9,10-dioxo-N-[3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]propyl]anthracene-2-carboxamide bromide
CID 175336370
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
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]phenol)
CID 139176396
2,4 lutidinium pamoate DMF solvate
CID 139195749
3,5 lutidinium pamoate DMF solvate
CID 139195751
2,3 lutidinium pamoate NMP solvate
CID 139195752

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;3,4-dimethylpyridin-1-ium?
The IUPAC name of 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,4-dimethylpyridin-1-ium (CID 139195750) is 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,4-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;3,4-dimethylpyridin-1-ium?
The canonical SMILES for 3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,4-dimethylpyridin-1-ium is CN(C)C=O.Cc1cc[nH+]cc1C.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;3,4-dimethylpyridin-1-ium?
The InChIKey is PRDNOAPFASGFEB-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;1-6-3-4-8-5-7(6)2;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;3,4-dimethylpyridin-1-ium?
3-carboxy-1-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]naphthalen-2-olate;N,N-dimethylformamide;3,4-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;3,4-dimethylpyridin-1-ium is sourced from PubChem (CID 139195750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).