decan-2-amine;2-methylpropane-1-sulfonic acid

C14H33NO3S — CID 161374900

IUPACdecan-2-amine;2-methylpropane-1-sulfonic acid
SMILESCC(C)CS(=O)(=O)O.CCCCCCCCC(C)N
InChIInChI=1S/C10H23N.C4H10O3S/c1-3-4-5-6-7-8-9-10(2)11;1-4(2)3-8(5,6)7/h10H,3-9,11H2,1-2H3;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyVQYFXOVDXOUVJJ-UHFFFAOYSA-N
MW295.49 g/mol
LogP3.61
Rot. Bonds9

About decan-2-amine;2-methylpropane-1-sulfonic acid

decan-2-amine;2-methylpropane-1-sulfonic acid (PubChem CID 161374900) has the molecular formula C14H33NO3S and a molecular weight of 295.49 g/mol. Its IUPAC name is decan-2-amine;2-methylpropane-1-sulfonic acid.

Molecular Properties

Compound Namedecan-2-amine;2-methylpropane-1-sulfonic acid
PubChem CID161374900
Molecular FormulaC14H33NO3S
Molecular Weight295.49 g/mol
Exact Mass295.22
IUPAC Namedecan-2-amine;2-methylpropane-1-sulfonic acid
SMILESCC(C)CS(=O)(=O)O.CCCCCCCCC(C)N
InChIInChI=1S/C10H23N.C4H10O3S/c1-3-4-5-6-7-8-9-10(2)11;1-4(2)3-8(5,6)7/h10H,3-9,11H2,1-2H3;4H,3H2,1-2H3,(H,5,6,7)
InChIKeyVQYFXOVDXOUVJJ-UHFFFAOYSA-N
XLogP3.61
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 53.61
H-Bond Donors ≤ 52
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'}

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Related Compounds

dodecan-2-amine;ethyl hydrogen sulfate
CID 173229278
(2S)-tetradecan-2-amine
CID 25021238
(2S)-tridecan-2-amine
CID 24884182
(2S)-nonadecan-2-amine
CID 94864909
2-methylbutane;bis(2-methylheptane);bis(2-methylhexane);bis(2-methylnonane);bis(2-methyloctane);bis(2-methylpentane);2-methylpropane-1-sulfonic acid
CID 161049519
tetradecan-2-amine;hydrobromide
CID 175070931
dodecan-2-amine;hydrochloride
CID 86195878
(2S)-2-methylpentadecane-1-sulfonic acid
CID 121405460
carbamic acid;undecan-2-amine
CID 175209089
pentacosan-13-amine;sulfuric acid
CID 135341364
nonadecane-2,14-diamine
CID 89095951
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561

Frequently Asked Questions

What is the IUPAC name of decan-2-amine;2-methylpropane-1-sulfonic acid?
The IUPAC name of decan-2-amine;2-methylpropane-1-sulfonic acid (CID 161374900) is decan-2-amine;2-methylpropane-1-sulfonic acid.
What is the SMILES notation for decan-2-amine;2-methylpropane-1-sulfonic acid?
The canonical SMILES for decan-2-amine;2-methylpropane-1-sulfonic acid is CC(C)CS(=O)(=O)O.CCCCCCCCC(C)N.
What is the InChIKey of decan-2-amine;2-methylpropane-1-sulfonic acid?
The InChIKey is VQYFXOVDXOUVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N.C4H10O3S/c1-3-4-5-6-7-8-9-10(2)11;1-4(2)3-8(5,6)7/h10H,3-9,11H2,1-2H3;4H,3H2,1-2H3,(H,5,6,7).
What are the key properties of decan-2-amine;2-methylpropane-1-sulfonic acid?
decan-2-amine;2-methylpropane-1-sulfonic acid has a molecular weight of 295.49 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decan-2-amine;2-methylpropane-1-sulfonic acid is sourced from PubChem (CID 161374900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).