2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate

C12H17Cl3N2O4 — CID 53465339

IUPAC2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
SMILESC[N+](C)(C)CCO.O=C([O-])COc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C7H4Cl3NO3.C5H14NO/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13;1-6(2,3)4-5-7/h1H,2H2,(H,12,13);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyCCRUKTGQASMHHB-UHFFFAOYSA-M
MW359.64 g/mol
LogP0.86
Rot. Bonds5

About 2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate

2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate (PubChem CID 53465339) has the molecular formula C12H17Cl3N2O4 and a molecular weight of 359.64 g/mol. Its IUPAC name is 2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate.

Molecular Properties

Compound Name2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
PubChem CID53465339
Molecular FormulaC12H17Cl3N2O4
Molecular Weight359.64 g/mol
Exact Mass358.03
IUPAC Name2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate
SMILESC[N+](C)(C)CCO.O=C([O-])COc1nc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C7H4Cl3NO3.C5H14NO/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13;1-6(2,3)4-5-7/h1H,2H2,(H,12,13);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyCCRUKTGQASMHHB-UHFFFAOYSA-M
XLogP0.86
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.64
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
The IUPAC name of 2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate (CID 53465339) is 2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate.
What is the SMILES notation for 2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
The canonical SMILES for 2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate is C[N+](C)(C)CCO.O=C([O-])COc1nc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
The InChIKey is CCRUKTGQASMHHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4Cl3NO3.C5H14NO/c8-3-1-4(9)7(11-6(3)10)14-2-5(12)13;1-6(2,3)4-5-7/h1H,2H2,(H,12,13);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate?
2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate has a molecular weight of 359.64 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl(trimethyl)azanium;2-[(3,5,6-trichloro-2-pyridinyl)oxy]acetate is sourced from PubChem (CID 53465339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).