3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate

C18H22NO5+ — CID 10595157

IUPAC3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCCC[n+]2ccc(O)c(O)c2C)cc1
InChIInChI=1S/C18H21NO5/c1-3-23-15-7-5-14(6-8-15)18(22)24-12-4-10-19-11-9-16(20)17(21)13(19)2/h5-9,11,21H,3-4,10,12H2,1-2H3/p+1
InChIKeyFCYYDPXVESLPHQ-UHFFFAOYSA-O
MW332.38 g/mol
LogP2.34
Rot. Bonds7

About 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate

3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate (PubChem CID 10595157) has the molecular formula C18H22NO5+ and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate.

Molecular Properties

Compound Name3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate
PubChem CID10595157
Molecular FormulaC18H22NO5+
Molecular Weight332.38 g/mol
Exact Mass332.15
IUPAC Name3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)OCCC[n+]2ccc(O)c(O)c2C)cc1
InChIInChI=1S/C18H21NO5/c1-3-23-15-7-5-14(6-8-15)18(22)24-12-4-10-19-11-9-16(20)17(21)13(19)2/h5-9,11,21H,3-4,10,12H2,1-2H3/p+1
InChIKeyFCYYDPXVESLPHQ-UHFFFAOYSA-O
XLogP2.34
TPSA79.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl pyridine-2-carboxylate chloride
CID 10758369
3-pyridin-4-ylpropyl 4-ethoxybenzoate
CID 134050749
2-propan-2-yloxyethyl 4-ethoxybenzoate
CID 78790018
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
propyl 4-butoxybenzoate
CID 43389566
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-decoxybenzoate
CID 3706251
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-[(4-ethoxyphenyl)methylideneamino]benzoate
CID 767234

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate?
The IUPAC name of 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate (CID 10595157) is 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate.
What is the SMILES notation for 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate?
The canonical SMILES for 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate is CCOc1ccc(C(=O)OCCC[n+]2ccc(O)c(O)c2C)cc1.
What is the InChIKey of 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate?
The InChIKey is FCYYDPXVESLPHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21NO5/c1-3-23-15-7-5-14(6-8-15)18(22)24-12-4-10-19-11-9-16(20)17(21)13(19)2/h5-9,11,21H,3-4,10,12H2,1-2H3/p+1.
What are the key properties of 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate?
3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate has a molecular weight of 332.38 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxy-2-methylpyridin-1-ium-1-yl)propyl 4-ethoxybenzoate is sourced from PubChem (CID 10595157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).