(2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate

C17H20NO3+ — CID 139778107

IUPAC(2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate
SMILESCCO[n+]1ccccc1C(=O)Oc1c(C)cc(C)cc1C
InChIInChI=1S/C17H20NO3/c1-5-20-18-9-7-6-8-15(18)17(19)21-16-13(3)10-12(2)11-14(16)4/h6-11H,5H2,1-4H3/q+1
InChIKeyYXSOQJAJIJVDJK-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.57
Rot. Bonds4

About (2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate

(2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate (PubChem CID 139778107) has the molecular formula C17H20NO3+ and a molecular weight of 286.35 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate
PubChem CID139778107
Molecular FormulaC17H20NO3+
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name(2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate
SMILESCCO[n+]1ccccc1C(=O)Oc1c(C)cc(C)cc1C
InChIInChI=1S/C17H20NO3/c1-5-20-18-9-7-6-8-15(18)17(19)21-16-13(3)10-12(2)11-14(16)4/h6-11H,5H2,1-4H3/q+1
InChIKeyYXSOQJAJIJVDJK-UHFFFAOYSA-N
XLogP2.57
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenanthren-9-yl 1-ethoxypyridin-1-ium-2-carboxylate
CID 139778056
(2,4,6-trimethylphenyl) furan-3-carboxylate
CID 134061405
dioxido(4,4,4-triphenylbutoxy)borane;bis((4-phenylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate)
CID 139778006
(2,4,6-trimethyl-7-oxocyclohepta-1,3,5-trien-1-yl) benzoate
CID 23741616
(2,4,6-trimethylphenyl) N,N-diethylcarbamate
CID 122209777
(2-benzoyl-4,6-dimethylphenyl) benzoate
CID 141250028
(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate
CID 12036892
(2,4,6-trimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8915391
diethyl 3,4-bis[(2,4,6-trimethylbenzoyl)oxy]thiophene-2,5-dicarboxylate
CID 4915846
(2,4,6-trimethylphenyl) 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 30724380
(2,4,6-trimethylphenyl) 3,4,5-trimethoxybenzoate
CID 8915383
2-ethenyl-1-ethoxypyridin-1-ium
CID 59705421

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate?
The IUPAC name of (2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate (CID 139778107) is (2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate.
What is the SMILES notation for (2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate?
The canonical SMILES for (2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate is CCO[n+]1ccccc1C(=O)Oc1c(C)cc(C)cc1C.
What is the InChIKey of (2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate?
The InChIKey is YXSOQJAJIJVDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20NO3/c1-5-20-18-9-7-6-8-15(18)17(19)21-16-13(3)10-12(2)11-14(16)4/h6-11H,5H2,1-4H3/q+1.
What are the key properties of (2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate?
(2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate has a molecular weight of 286.35 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) 1-ethoxypyridin-1-ium-2-carboxylate is sourced from PubChem (CID 139778107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).