diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride

C13H18ClNO5 — CID 134914041

IUPACdiethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride
SMILESCCOC(=O)c1c[n+](C)c(C)c(O)c1C(=O)OCC.[Cl-]
InChIInChI=1S/C13H17NO5.ClH/c1-5-18-12(16)9-7-14(4)8(3)11(15)10(9)13(17)19-6-2;/h7H,5-6H2,1-4H3;1H
InChIKeyRDQOJWJHYPLSOE-UHFFFAOYSA-N
MW303.74 g/mol
LogP-2.12
Rot. Bonds4

About diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride

diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride (PubChem CID 134914041) has the molecular formula C13H18ClNO5 and a molecular weight of 303.74 g/mol. Its IUPAC name is diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride.

Molecular Properties

Compound Namediethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride
PubChem CID134914041
Molecular FormulaC13H18ClNO5
Molecular Weight303.74 g/mol
Exact Mass303.09
IUPAC Namediethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride
SMILESCCOC(=O)c1c[n+](C)c(C)c(O)c1C(=O)OCC.[Cl-]
InChIInChI=1S/C13H17NO5.ClH/c1-5-18-12(16)9-7-14(4)8(3)11(15)10(9)13(17)19-6-2;/h7H,5-6H2,1-4H3;1H
InChIKeyRDQOJWJHYPLSOE-UHFFFAOYSA-N
XLogP-2.12
TPSA76.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.74
LogP ≤ 5-2.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
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diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate
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diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
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diethyl 1-hydroxy-6,7-dimethoxynaphthalene-2,3-dicarboxylate
CID 152610053
ethyl 4-(1-ethoxyethenyl)-3,6-dihydroxy-2-methylbenzoate
CID 134333241
ethyl 3,6-dichloro-2-hydroxybenzoate
CID 130788208
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 3,4-dimethyl-1,3-thiazol-3-ium-5-carboxylate
CID 71335436
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
diethyl 3,4-dimethylbenzene-1,2-dicarboxylate
CID 66647906
diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619

Frequently Asked Questions

What is the IUPAC name of diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride?
The IUPAC name of diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride (CID 134914041) is diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride.
What is the SMILES notation for diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride?
The canonical SMILES for diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride is CCOC(=O)c1c[n+](C)c(C)c(O)c1C(=O)OCC.[Cl-].
What is the InChIKey of diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride?
The InChIKey is RDQOJWJHYPLSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5.ClH/c1-5-18-12(16)9-7-14(4)8(3)11(15)10(9)13(17)19-6-2;/h7H,5-6H2,1-4H3;1H.
What are the key properties of diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride?
diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride has a molecular weight of 303.74 g/mol, XLogP of -2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-hydroxy-1,6-dimethylpyridin-1-ium-3,4-dicarboxylate chloride is sourced from PubChem (CID 134914041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).