3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid

C10H23NO4S — CID 90429262

IUPAC3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
SMILESCN(CCCCCCO)CCCS(=O)(=O)O
InChIInChI=1S/C10H23NO4S/c1-11(7-4-2-3-5-9-12)8-6-10-16(13,14)15/h12H,2-10H2,1H3,(H,13,14,15)
InChIKeyUSSUMDKQAIUGJT-UHFFFAOYSA-N
MW253.36 g/mol
LogP0.75
Rot. Bonds10

About 3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid

3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid (PubChem CID 90429262) has the molecular formula C10H23NO4S and a molecular weight of 253.36 g/mol. Its IUPAC name is 3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
PubChem CID90429262
Molecular FormulaC10H23NO4S
Molecular Weight253.36 g/mol
Exact Mass253.13
IUPAC Name3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid
SMILESCN(CCCCCCO)CCCS(=O)(=O)O
InChIInChI=1S/C10H23NO4S/c1-11(7-4-2-3-5-9-12)8-6-10-16(13,14)15/h12H,2-10H2,1H3,(H,13,14,15)
InChIKeyUSSUMDKQAIUGJT-UHFFFAOYSA-N
XLogP0.75
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(octyl)amino]propane-1-sulfonic acid
CID 87820222
3-[methyl(pentyl)amino]propane-1-sulfonic acid
CID 90277670
8-[6-hydroxyhexyl(methyl)amino]octan-1-ol
CID 19982345
18-hydroxyoctadecane-1-sulfonic acid
CID 22372907
16-hydroxyhexadecane-1-sulfonic acid
CID 19978840
4-[ethyl(methyl)amino]butane-1-sulfonic acid
CID 54170447
3-[methyl(3-trimethoxysilylpropyl)amino]propane-1-sulfonic acid
CID 46830547
4-[methyl(octyl)amino]butan-1-ol
CID 87238675
CID 175797293
CID 175797293
5-[methyl(6-sulfanylhexyl)amino]pentan-1-ol
CID 107207379
8-[4-hydroxybutyl(methyl)amino]octanoic acid
CID 170273810
4-[2-[2-hydroxyethyl(methyl)amino]ethyl]-4-methylheptane-1,7-disulfonic acid
CID 89397530

Frequently Asked Questions

What is the IUPAC name of 3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid (CID 90429262) is 3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid is CN(CCCCCCO)CCCS(=O)(=O)O.
What is the InChIKey of 3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid?
The InChIKey is USSUMDKQAIUGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23NO4S/c1-11(7-4-2-3-5-9-12)8-6-10-16(13,14)15/h12H,2-10H2,1H3,(H,13,14,15).
What are the key properties of 3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid?
3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid has a molecular weight of 253.36 g/mol, XLogP of 0.75, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-hydroxyhexyl(methyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 90429262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).