decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide

C32H59BrN2O2 — CID 155546660

About decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide

decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide (PubChem CID 155546660) has the molecular formula C32H59BrN2O2 and a molecular weight of 583.74 g/mol. Its IUPAC name is decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide.

Molecular Properties

• Compound Name: decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide
• PubChem CID: 155546660
• Molecular Formula: C32H59BrN2O2
• Molecular Weight: 583.74 g/mol
• Exact Mass: 582.38
• IUPAC Name: decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide
• SMILES: CCCCCCCCCC[N+](C)(C)CCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Br-]
• InChI: InChI=1S/C32H58N2O2.BrH/c1-10-11-12-13-14-15-16-17-22-34(8,9)23-18-21-33-29(35)20-19-26-24-27(31(2,3)4)30(36)28(25-26)32(5,6)7;/h24-25H,10-23H2,1-9H3,(H-,33,35,36);1H
• InChIKey: AOLHSUJXABEWDB-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.74
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide?

The IUPAC name of decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide (CID 155546660) is decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide.

What is the SMILES notation for decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide?

The canonical SMILES for decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide is CCCCCCCCCC[N+](C)(C)CCCNC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Br-].

What is the InChIKey of decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide?

The InChIKey is AOLHSUJXABEWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O2.BrH/c1-10-11-12-13-14-15-16-17-22-34(8,9)23-18-21-33-29(35)20-19-26-24-27(31(2,3)4)30(36)28(25-26)32(5,6)7;/h24-25H,10-23H2,1-9H3,(H-,33,35,36);1H.

What are the key properties of decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide?

decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide has a molecular weight of 583.74 g/mol, XLogP of 4.65, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for decyl-[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]propyl]-dimethylazanium bromide is sourced from PubChem (CID 155546660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).