ethanesulfonic acid;tridodecyl(methyl)azanium

C39H84NO3S+ — CID 87092522

IUPACethanesulfonic acid;tridodecyl(methyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.CCS(=O)(=O)O
InChIInChI=1S/C37H78N.C2H6O3S/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;1-2-6(3,4)5/h5-37H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;
InChIKeyJPLKAORFABNBKU-UHFFFAOYSA-N
MW647.17 g/mol
LogP13.09
Rot. Bonds34

About ethanesulfonic acid;tridodecyl(methyl)azanium

ethanesulfonic acid;tridodecyl(methyl)azanium (PubChem CID 87092522) has the molecular formula C39H84NO3S+ and a molecular weight of 647.17 g/mol. Its IUPAC name is ethanesulfonic acid;tridodecyl(methyl)azanium.

Molecular Properties

Compound Nameethanesulfonic acid;tridodecyl(methyl)azanium
PubChem CID87092522
Molecular FormulaC39H84NO3S+
Molecular Weight647.17 g/mol
Exact Mass646.62
IUPAC Nameethanesulfonic acid;tridodecyl(methyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.CCS(=O)(=O)O
InChIInChI=1S/C37H78N.C2H6O3S/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;1-2-6(3,4)5/h5-37H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;
InChIKeyJPLKAORFABNBKU-UHFFFAOYSA-N
XLogP13.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.17
LogP ≤ 513.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

ethanesulfonic acid;tetrahexylazanium
CID 87092635
bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl-tri(nonyl)azanium iodide
CID 88652767
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
triheptyl(methyl)azanium hydroxide
CID 87534234
trihexyl(methyl)azanium iodide
CID 87252050
methyl(trioctyl)azanium;hydrochloride
CID 174428259
azane;methyl-tri(tetradecyl)azanium
CID 172739350

Frequently Asked Questions

What is the IUPAC name of ethanesulfonic acid;tridodecyl(methyl)azanium?
The IUPAC name of ethanesulfonic acid;tridodecyl(methyl)azanium (CID 87092522) is ethanesulfonic acid;tridodecyl(methyl)azanium.
What is the SMILES notation for ethanesulfonic acid;tridodecyl(methyl)azanium?
The canonical SMILES for ethanesulfonic acid;tridodecyl(methyl)azanium is CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.CCS(=O)(=O)O.
What is the InChIKey of ethanesulfonic acid;tridodecyl(methyl)azanium?
The InChIKey is JPLKAORFABNBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78N.C2H6O3S/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;1-2-6(3,4)5/h5-37H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;.
What are the key properties of ethanesulfonic acid;tridodecyl(methyl)azanium?
ethanesulfonic acid;tridodecyl(methyl)azanium has a molecular weight of 647.17 g/mol, XLogP of 13.09, 34 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanesulfonic acid;tridodecyl(methyl)azanium is sourced from PubChem (CID 87092522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).