dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride

C20H26ClNO2 — CID 26544

IUPACdimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride
SMILESC[NH+](C)CCCOC(=O)c1ccccc1CCc1ccccc1.[Cl-]
InChIInChI=1S/C20H25NO2.ClH/c1-21(2)15-8-16-23-20(22)19-12-7-6-11-18(19)14-13-17-9-4-3-5-10-17;/h3-7,9-12H,8,13-16H2,1-2H3;1H
InChIKeyVOOYCDZIQJWEBW-UHFFFAOYSA-N
MW347.89 g/mol
LogP-0.83
Rot. Bonds8

About dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride

dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride (PubChem CID 26544) has the molecular formula C20H26ClNO2 and a molecular weight of 347.89 g/mol. Its IUPAC name is dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride.

Molecular Properties

Compound Namedimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride
PubChem CID26544
Molecular FormulaC20H26ClNO2
Molecular Weight347.89 g/mol
Exact Mass347.17
IUPAC Namedimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride
SMILESC[NH+](C)CCCOC(=O)c1ccccc1CCc1ccccc1.[Cl-]
InChIInChI=1S/C20H25NO2.ClH/c1-21(2)15-8-16-23-20(22)19-12-7-6-11-18(19)14-13-17-9-4-3-5-10-17;/h3-7,9-12H,8,13-16H2,1-2H3;1H
InChIKeyVOOYCDZIQJWEBW-UHFFFAOYSA-N
XLogP-0.83
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride?
The IUPAC name of dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride (CID 26544) is dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride.
What is the SMILES notation for dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride?
The canonical SMILES for dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride is C[NH+](C)CCCOC(=O)c1ccccc1CCc1ccccc1.[Cl-].
What is the InChIKey of dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride?
The InChIKey is VOOYCDZIQJWEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2.ClH/c1-21(2)15-8-16-23-20(22)19-12-7-6-11-18(19)14-13-17-9-4-3-5-10-17;/h3-7,9-12H,8,13-16H2,1-2H3;1H.
What are the key properties of dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride?
dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride has a molecular weight of 347.89 g/mol, XLogP of -0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[2-(2-phenylethyl)benzoyl]oxypropyl]azanium chloride is sourced from PubChem (CID 26544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).