dodecylazanium;methanesulfonate

C13H31NO3S — CID 87864024

IUPACdodecylazanium;methanesulfonate
SMILESCCCCCCCCCCCC[NH3+].CS(=O)(=O)[O-]
InChIInChI=1S/C12H27N.CH4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-5(2,3)4/h2-13H2,1H3;1H3,(H,2,3,4)
InChIKeyJRUHKNFTXWGDFO-UHFFFAOYSA-N
MW281.46 g/mol
LogP2.31
Rot. Bonds10

About dodecylazanium;methanesulfonate

dodecylazanium;methanesulfonate (PubChem CID 87864024) has the molecular formula C13H31NO3S and a molecular weight of 281.46 g/mol. Its IUPAC name is dodecylazanium;methanesulfonate.

Molecular Properties

Compound Namedodecylazanium;methanesulfonate
PubChem CID87864024
Molecular FormulaC13H31NO3S
Molecular Weight281.46 g/mol
Exact Mass281.20
IUPAC Namedodecylazanium;methanesulfonate
SMILESCCCCCCCCCCCC[NH3+].CS(=O)(=O)[O-]
InChIInChI=1S/C12H27N.CH4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-5(2,3)4/h2-13H2,1H3;1H3,(H,2,3,4)
InChIKeyJRUHKNFTXWGDFO-UHFFFAOYSA-N
XLogP2.31
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 52.31
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'}

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Related Compounds

N-dodecylmethanesulfonamide
CID 4079648
N-(6-aminohexyl)methanesulfonamide
CID 14484867
N-dodecyl-1,1,1-trifluoromethanesulfonamide
CID 87227510
N-cyclooctylmethanesulfonamide
CID 2930737
N-(8-aminooctyl)methanesulfonamide
CID 14484869
9-(Methylsulfonyl)nonylamine
CID 101417644
10-Aminodecanesulfonic acid
CID 10354160
n-Octylmethanesulfonamide
CID 272262
N-decyl-1,1,1-trifluoromethanesulfonamide
CID 87227692
N-(7,7,7-trifluoroheptyl)methanesulfonamide
CID 138981048
N-sulfooctylamine
CID 22026961
Hexyl-3-aminopropanesulfonic acid
CID 129776958

Frequently Asked Questions

What is the IUPAC name of dodecylazanium;methanesulfonate?
The IUPAC name of dodecylazanium;methanesulfonate (CID 87864024) is dodecylazanium;methanesulfonate.
What is the SMILES notation for dodecylazanium;methanesulfonate?
The canonical SMILES for dodecylazanium;methanesulfonate is CCCCCCCCCCCC[NH3+].CS(=O)(=O)[O-].
What is the InChIKey of dodecylazanium;methanesulfonate?
The InChIKey is JRUHKNFTXWGDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.CH4O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-5(2,3)4/h2-13H2,1H3;1H3,(H,2,3,4).
What are the key properties of dodecylazanium;methanesulfonate?
dodecylazanium;methanesulfonate has a molecular weight of 281.46 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylazanium;methanesulfonate is sourced from PubChem (CID 87864024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).