[10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide

C34H54Br2N2O2 — CID 162208774

About [10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide

[10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide (PubChem CID 162208774) has the molecular formula C34H54Br2N2O2 and a molecular weight of 682.63 g/mol. Its IUPAC name is [10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide.

Molecular Properties

• Compound Name: [10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide
• PubChem CID: 162208774
• Molecular Formula: C34H54Br2N2O2
• Molecular Weight: 682.63 g/mol
• Exact Mass: 680.26
• IUPAC Name: [10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide
• SMILES: Br.CCC[N+](CC)(CCCCCCCCCC(=O)Nc1c(C)cccc1C)CC(=O)Cc1c(C)cccc1C.[Br-]
• InChI: InChI=1S/C34H52N2O2.2BrH/c1-7-23-36(8-2,26-31(37)25-32-27(3)18-16-19-28(32)4)24-15-13-11-9-10-12-14-22-33(38)35-34-29(5)20-17-21-30(34)6;;/h16-21H,7-15,22-26H2,1-6H3;2*1H
• InChIKey: BXKCRJCTFSCOEE-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.63
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
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 [10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide?

The IUPAC name of [10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide (CID 162208774) is [10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide.

What is the SMILES notation for [10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide?

The canonical SMILES for [10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide is Br.CCC[N+](CC)(CCCCCCCCCC(=O)Nc1c(C)cccc1C)CC(=O)Cc1c(C)cccc1C.[Br-].

What is the InChIKey of [10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide?

The InChIKey is BXKCRJCTFSCOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O2.2BrH/c1-7-23-36(8-2,26-31(37)25-32-27(3)18-16-19-28(32)4)24-15-13-11-9-10-12-14-22-33(38)35-34-29(5)20-17-21-30(34)6;;/h16-21H,7-15,22-26H2,1-6H3;2*1H.

What are the key properties of [10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide?

[10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide has a molecular weight of 682.63 g/mol, XLogP of 5.62, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(2,6-dimethylanilino)-10-oxodecyl]-[3-(2,6-dimethylphenyl)-2-oxopropyl]-ethyl-propylazanium;bromide;hydrobromide is sourced from PubChem (CID 162208774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).