2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid

C27H55NO4S — CID 59456205

IUPAC2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid
SMILESCCCC(CC)CC(CC)(CC(CC)C(=O)NC(C)(C)CS(=O)(=O)O)CC(CC)(CC)CC
InChIInChI=1S/C27H55NO4S/c1-10-17-22(11-2)18-27(16-7,20-26(13-4,14-5)15-6)19-23(12-3)24(29)28-25(8,9)21-33(30,31)32/h22-23H,10-21H2,1-9H3,(H,28,29)(H,30,31,32)
InChIKeyQFWGNDQBLOGDOL-UHFFFAOYSA-N
MW489.81 g/mol
LogP7.40
Rot. Bonds18

About 2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid

2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid (PubChem CID 59456205) has the molecular formula C27H55NO4S and a molecular weight of 489.81 g/mol. Its IUPAC name is 2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Name2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid
PubChem CID59456205
Molecular FormulaC27H55NO4S
Molecular Weight489.81 g/mol
Exact Mass489.39
IUPAC Name2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid
SMILESCCCC(CC)CC(CC)(CC(CC)C(=O)NC(C)(C)CS(=O)(=O)O)CC(CC)(CC)CC
InChIInChI=1S/C27H55NO4S/c1-10-17-22(11-2)18-27(16-7,20-26(13-4,14-5)15-6)19-23(12-3)24(29)28-25(8,9)21-33(30,31)32/h22-23H,10-21H2,1-9H3,(H,28,29)(H,30,31,32)
InChIKeyQFWGNDQBLOGDOL-UHFFFAOYSA-N
XLogP7.40
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.81
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid 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 2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid?
The IUPAC name of 2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid (CID 59456205) is 2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid.
What is the SMILES notation for 2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid?
The canonical SMILES for 2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid is CCCC(CC)CC(CC)(CC(CC)C(=O)NC(C)(C)CS(=O)(=O)O)CC(CC)(CC)CC.
What is the InChIKey of 2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid?
The InChIKey is QFWGNDQBLOGDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO4S/c1-10-17-22(11-2)18-27(16-7,20-26(13-4,14-5)15-6)19-23(12-3)24(29)28-25(8,9)21-33(30,31)32/h22-23H,10-21H2,1-9H3,(H,28,29)(H,30,31,32).
What are the key properties of 2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid?
2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid has a molecular weight of 489.81 g/mol, XLogP of 7.40, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-diethylbutyl)-2,4,6-triethylnonanoyl]amino]-2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 59456205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).