2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium

C14H22NO4+ — CID 23160704

IUPAC2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium
SMILESCCOC(=O)c1ccc(OCC[N+](C)(C)C)c(O)c1
InChIInChI=1S/C14H21NO4/c1-5-18-14(17)11-6-7-13(12(16)10-11)19-9-8-15(2,3)4/h6-7,10H,5,8-9H2,1-4H3/p+1
InChIKeyCNNDVEPLUYEEPS-UHFFFAOYSA-O
MW268.33 g/mol
LogP1.65
Rot. Bonds6

About 2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium

2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium (PubChem CID 23160704) has the molecular formula C14H22NO4+ and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium.

Molecular Properties

Compound Name2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium
PubChem CID23160704
Molecular FormulaC14H22NO4+
Molecular Weight268.33 g/mol
Exact Mass268.15
IUPAC Name2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium
SMILESCCOC(=O)c1ccc(OCC[N+](C)(C)C)c(O)c1
InChIInChI=1S/C14H21NO4/c1-5-18-14(17)11-6-7-13(12(16)10-11)19-9-8-15(2,3)4/h6-7,10H,5,8-9H2,1-4H3/p+1
InChIKeyCNNDVEPLUYEEPS-UHFFFAOYSA-O
XLogP1.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,4-dihydroxybenzoate;ethyl 3-hydroxy-4-phenylmethoxybenzoate;methane
CID 158916697
ethyl 4-(difluoromethoxy)-3-hydroxybenzoate
CID 125496568
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 3,4-bis(3-hydroxypropoxy)benzoate
CID 66647401
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
ethyl 3-hydroxy-4-[(4-propan-2-ylphenyl)methoxy]benzoate
CID 118408203
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
methyl 3-hydroxy-4-(2-methoxyethoxy)benzoate
CID 141235728
1-bromopentane;bis(ethyl 3,4-dihydroxybenzoate);ethyl 3-hydroxy-4-pentoxybenzoate;ethyl 3-hydroxy-4-propoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-pentoxybenzoate;ethyl 3-(2-methoxyethoxy)-4-propoxybenzoate;methane;propane
CID 160769209
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
ethyl 3-[2-(dimethylamino)ethoxy]-4-hydroxybenzoate;hydrochloride
CID 23160711
2-(4-hydroxybenzoyl)oxyethyl-trimethylazanium iodide
CID 13037290

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium?
The IUPAC name of 2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium (CID 23160704) is 2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium.
What is the SMILES notation for 2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium?
The canonical SMILES for 2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium is CCOC(=O)c1ccc(OCC[N+](C)(C)C)c(O)c1.
What is the InChIKey of 2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium?
The InChIKey is CNNDVEPLUYEEPS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H21NO4/c1-5-18-14(17)11-6-7-13(12(16)10-11)19-9-8-15(2,3)4/h6-7,10H,5,8-9H2,1-4H3/p+1.
What are the key properties of 2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium?
2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium has a molecular weight of 268.33 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonyl-2-hydroxyphenoxy)ethyl-trimethylazanium is sourced from PubChem (CID 23160704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).