3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide

C21H28INO2S — CID 26559

IUPAC3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCCOC(=O)Cc1ccccc1SCc1ccccc1.[I-]
InChIInChI=1S/C21H28NO2S.HI/c1-22(2,3)14-9-15-24-21(23)16-19-12-7-8-13-20(19)25-17-18-10-5-4-6-11-18;/h4-8,10-13H,9,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyHOZBAAJLWGSCSU-UHFFFAOYSA-M
MW485.43 g/mol
LogP1.16
Rot. Bonds9

About 3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide

3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide (PubChem CID 26559) has the molecular formula C21H28INO2S and a molecular weight of 485.43 g/mol. Its IUPAC name is 3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide.

Molecular Properties

Compound Name3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide
PubChem CID26559
Molecular FormulaC21H28INO2S
Molecular Weight485.43 g/mol
Exact Mass485.09
IUPAC Name3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide
SMILESC[N+](C)(C)CCCOC(=O)Cc1ccccc1SCc1ccccc1.[I-]
InChIInChI=1S/C21H28NO2S.HI/c1-22(2,3)14-9-15-24-21(23)16-19-12-7-8-13-20(19)25-17-18-10-5-4-6-11-18;/h4-8,10-13H,9,14-17H2,1-3H3;1H/q+1;/p-1
InChIKeyHOZBAAJLWGSCSU-UHFFFAOYSA-M
XLogP1.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide?
The IUPAC name of 3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide (CID 26559) is 3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide.
What is the SMILES notation for 3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide?
The canonical SMILES for 3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide is C[N+](C)(C)CCCOC(=O)Cc1ccccc1SCc1ccccc1.[I-].
What is the InChIKey of 3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide?
The InChIKey is HOZBAAJLWGSCSU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H28NO2S.HI/c1-22(2,3)14-9-15-24-21(23)16-19-12-7-8-13-20(19)25-17-18-10-5-4-6-11-18;/h4-8,10-13H,9,14-17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide?
3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide has a molecular weight of 485.43 g/mol, XLogP of 1.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-benzylsulfanylphenyl)acetyl]oxypropyl-trimethylazanium iodide is sourced from PubChem (CID 26559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).