3-[methyl(octyl)amino]propane-1-sulfonic acid

C12H27NO3S — CID 87820222

IUPAC3-[methyl(octyl)amino]propane-1-sulfonic acid
SMILESCCCCCCCCN(C)CCCS(=O)(=O)O
InChIInChI=1S/C12H27NO3S/c1-3-4-5-6-7-8-10-13(2)11-9-12-17(14,15)16/h3-12H2,1-2H3,(H,14,15,16)
InChIKeyLNGMFYLEWNNLRB-UHFFFAOYSA-N
MW265.42 g/mol
LogP2.56
Rot. Bonds11

About 3-[methyl(octyl)amino]propane-1-sulfonic acid

3-[methyl(octyl)amino]propane-1-sulfonic acid (PubChem CID 87820222) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is 3-[methyl(octyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[methyl(octyl)amino]propane-1-sulfonic acid
PubChem CID87820222
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Name3-[methyl(octyl)amino]propane-1-sulfonic acid
SMILESCCCCCCCCN(C)CCCS(=O)(=O)O
InChIInChI=1S/C12H27NO3S/c1-3-4-5-6-7-8-10-13(2)11-9-12-17(14,15)16/h3-12H2,1-2H3,(H,14,15,16)
InChIKeyLNGMFYLEWNNLRB-UHFFFAOYSA-N
XLogP2.56
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[methyl(octyl)amino]propane-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

Related Compounds

3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
CID 90429262
3-[dodecyl-[2-[dodecyl(3-sulfopropyl)amino]ethyl]amino]propane-1-sulfonic acid
CID 102039556
CID 170843362
CID 170843362
decane-1-sulfonic acid
CID 157391186
potassium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]ethanesulfonic acid
CID 173121917
2-[hexadecyl(sulfo)amino]ethanesulfonic acid
CID 22556426
4-[ethyl(methyl)amino]butane-1-sulfonic acid
CID 54170447
azanium octadecane-1-sulfonic acid
CID 20560144
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
copper;dodecane-1-sulfonic acid
CID 87837218

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(octyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[methyl(octyl)amino]propane-1-sulfonic acid (CID 87820222) is 3-[methyl(octyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[methyl(octyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[methyl(octyl)amino]propane-1-sulfonic acid is CCCCCCCCN(C)CCCS(=O)(=O)O.
What is the InChIKey of 3-[methyl(octyl)amino]propane-1-sulfonic acid?
The InChIKey is LNGMFYLEWNNLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3S/c1-3-4-5-6-7-8-10-13(2)11-9-12-17(14,15)16/h3-12H2,1-2H3,(H,14,15,16).
What are the key properties of 3-[methyl(octyl)amino]propane-1-sulfonic acid?
3-[methyl(octyl)amino]propane-1-sulfonic acid has a molecular weight of 265.42 g/mol, XLogP of 2.56, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(octyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 87820222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).