dodecan-1-amine;methanesulfonic acid

C13H31NO3S — CID 71406203

IUPACdodecan-1-amine;methanesulfonic acid
SMILESCCCCCCCCCCCCN.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
LogP3.37
Rot. Bonds10

About dodecan-1-amine;methanesulfonic acid

dodecan-1-amine;methanesulfonic acid (PubChem CID 71406203) has the molecular formula C13H31NO3S and a molecular weight of 281.46 g/mol. Its IUPAC name is dodecan-1-amine;methanesulfonic acid.

Molecular Properties

Compound Namedodecan-1-amine;methanesulfonic acid
PubChem CID71406203
Molecular FormulaC13H31NO3S
Molecular Weight281.46 g/mol
Exact Mass281.20
IUPAC Namedodecan-1-amine;methanesulfonic acid
SMILESCCCCCCCCCCCCN.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
XLogP3.37
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of dodecan-1-amine;methanesulfonic acid?
The IUPAC name of dodecan-1-amine;methanesulfonic acid (CID 71406203) is dodecan-1-amine;methanesulfonic acid.
What is the SMILES notation for dodecan-1-amine;methanesulfonic acid?
The canonical SMILES for dodecan-1-amine;methanesulfonic acid is CCCCCCCCCCCCN.CS(=O)(=O)O.
What is the InChIKey of dodecan-1-amine;methanesulfonic acid?
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 dodecan-1-amine;methanesulfonic acid?
dodecan-1-amine;methanesulfonic acid has a molecular weight of 281.46 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-amine;methanesulfonic acid is sourced from PubChem (CID 71406203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).