3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride

C13H20ClNO3 — CID 44655251

IUPAC3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride
SMILESCOc1ccccc1C(=O)OCCC[NH+](C)C.[Cl-]
InChIInChI=1S/C13H19NO3.ClH/c1-14(2)9-6-10-17-13(15)11-7-4-5-8-12(11)16-3;/h4-5,7-8H,6,9-10H2,1-3H3;1H
InChIKeyIOJXSRRPHFTNPO-UHFFFAOYSA-N
MW273.76 g/mol
LogP-2.61
Rot. Bonds6

About 3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride

3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride (PubChem CID 44655251) has the molecular formula C13H20ClNO3 and a molecular weight of 273.76 g/mol. Its IUPAC name is 3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride.

Molecular Properties

Compound Name3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride
PubChem CID44655251
Molecular FormulaC13H20ClNO3
Molecular Weight273.76 g/mol
Exact Mass273.11
IUPAC Name3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride
SMILESCOc1ccccc1C(=O)OCCC[NH+](C)C.[Cl-]
InChIInChI=1S/C13H19NO3.ClH/c1-14(2)9-6-10-17-13(15)11-7-4-5-8-12(11)16-3;/h4-5,7-8H,6,9-10H2,1-3H3;1H
InChIKeyIOJXSRRPHFTNPO-UHFFFAOYSA-N
XLogP-2.61
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 5-2.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methoxybenzoate
CID 139804906
2-(2-bromobenzoyl)oxyethyl-dimethylazanium chloride
CID 44658058
[3-(2-methoxybenzoyl)oxy-2,2-bis[(2-methoxybenzoyl)oxymethyl]propyl] 2-methoxybenzoate
CID 54498561
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
2-oxoethyl 2-methoxybenzoate
CID 87871956
6-(2-acetyloxybenzoyl)oxyhexyl 2-acetyloxybenzoate
CID 18720465
3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079
bis(4-methoxybutyl) benzene-1,2-dicarboxylate
CID 57031547
2-(3-bromophenoxy)ethyl 2-methoxybenzoate
CID 55318537
ethane;methyl 2-methoxybenzoate
CID 178037044
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride?
The IUPAC name of 3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride (CID 44655251) is 3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride.
What is the SMILES notation for 3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride?
The canonical SMILES for 3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride is COc1ccccc1C(=O)OCCC[NH+](C)C.[Cl-].
What is the InChIKey of 3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride?
The InChIKey is IOJXSRRPHFTNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.ClH/c1-14(2)9-6-10-17-13(15)11-7-4-5-8-12(11)16-3;/h4-5,7-8H,6,9-10H2,1-3H3;1H.
What are the key properties of 3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride?
3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride has a molecular weight of 273.76 g/mol, XLogP of -2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxybenzoyl)oxypropyl-dimethylazanium chloride is sourced from PubChem (CID 44655251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).