3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium

C13H19Cl2NO4 — CID 163360461

IUPAC3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)[O-].C[N+](C)(C)CCO
InChIInChI=1S/C8H6Cl2O3.C5H14NO/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-6(2,3)4-5-7/h2-3H,1H3,(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyKPTBRYWZKIGYEX-UHFFFAOYSA-M
MW324.20 g/mol
LogP1.05
Rot. Bonds4

About 3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium

3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 163360461) has the molecular formula C13H19Cl2NO4 and a molecular weight of 324.20 g/mol. Its IUPAC name is 3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Name3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium
PubChem CID163360461
Molecular FormulaC13H19Cl2NO4
Molecular Weight324.20 g/mol
Exact Mass323.07
IUPAC Name3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)[O-].C[N+](C)(C)CCO
InChIInChI=1S/C8H6Cl2O3.C5H14NO/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-6(2,3)4-5-7/h2-3H,1H3,(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyKPTBRYWZKIGYEX-UHFFFAOYSA-M
XLogP1.05
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 51.05
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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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of 3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium (CID 163360461) is 3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for 3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for 3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium is COc1c(Cl)ccc(Cl)c1C(=O)[O-].C[N+](C)(C)CCO.
What is the InChIKey of 3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is KPTBRYWZKIGYEX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6Cl2O3.C5H14NO/c1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-6(2,3)4-5-7/h2-3H,1H3,(H,11,12);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of 3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium?
3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 324.20 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-methoxybenzoate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 163360461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).