[2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride

C22H49Cl3N4O3 — CID 158675039

About [2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride

[2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride (PubChem CID 158675039) has the molecular formula C22H49Cl3N4O3 and a molecular weight of 524.02 g/mol. Its IUPAC name is [2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride.

Molecular Properties

• Compound Name: [2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride
• PubChem CID: 158675039
• Molecular Formula: C22H49Cl3N4O3
• Molecular Weight: 524.02 g/mol
• Exact Mass: 522.29
• IUPAC Name: [2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride
• SMILES: CCC(C)(C)C(=O)N(C)C[N+](C)(C)CC(=O)CC[N+](C)(C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C22H49N4O3.3ClH/c1-12-22(2,3)21(29)23(4)18-26(10,11)16-19(27)13-14-25(8,9)17-20(28)15-24(5,6)7;;;/h20,28H,12-18H2,1-11H3;3*1H/q+3;;;/p-3
• InChIKey: KKWFQLRRKDFOAT-UHFFFAOYSA-K
• XLogP: -7.97
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.02
LogP ≤ 5	-7.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride?

The IUPAC name of [2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride (CID 158675039) is [2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride.

What is the SMILES notation for [2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride?

The canonical SMILES for [2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride is CCC(C)(C)C(=O)N(C)C[N+](C)(C)CC(=O)CC[N+](C)(C)CC(O)C[N+](C)(C)C.[Cl-].[Cl-].[Cl-].

What is the InChIKey of [2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride?

The InChIKey is KKWFQLRRKDFOAT-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H49N4O3.3ClH/c1-12-22(2,3)21(29)23(4)18-26(10,11)16-19(27)13-14-25(8,9)17-20(28)15-24(5,6)7;;;/h20,28H,12-18H2,1-11H3;3*1H/q+3;;;/p-3.

What are the key properties of [2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride?

[2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride has a molecular weight of 524.02 g/mol, XLogP of -7.97, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethylbutanoyl(methyl)amino]methyl-[4-[[2-hydroxy-3-(trimethylazaniumyl)propyl]-dimethylazaniumyl]-2-oxobutyl]-dimethylazanium trichloride is sourced from PubChem (CID 158675039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).