dimethyl(dioctadecyl)azanium;methanesulfonic acid

C39H84NO3S+ — CID 18186056

IUPACdimethyl(dioctadecyl)azanium;methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CS(=O)(=O)O
InChIInChI=1S/C38H80N.CH4O3S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h5-38H2,1-4H3;1H3,(H,2,3,4)/q+1;
InChIKeyLHXZSGZDUJUETA-UHFFFAOYSA-N
MW647.17 g/mol
LogP13.09
Rot. Bonds34

About dimethyl(dioctadecyl)azanium;methanesulfonic acid

dimethyl(dioctadecyl)azanium;methanesulfonic acid (PubChem CID 18186056) has the molecular formula C39H84NO3S+ and a molecular weight of 647.17 g/mol. Its IUPAC name is dimethyl(dioctadecyl)azanium;methanesulfonic acid.

Molecular Properties

Compound Namedimethyl(dioctadecyl)azanium;methanesulfonic acid
PubChem CID18186056
Molecular FormulaC39H84NO3S+
Molecular Weight647.17 g/mol
Exact Mass646.62
IUPAC Namedimethyl(dioctadecyl)azanium;methanesulfonic acid
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CS(=O)(=O)O
InChIInChI=1S/C38H80N.CH4O3S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h5-38H2,1-4H3;1H3,(H,2,3,4)/q+1;
InChIKeyLHXZSGZDUJUETA-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

didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
dodecyl-ethyl-dimethylazanium;methanesulfonic acid
CID 87724332
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
12-[dimethyl(3-sulfopropyl)azaniumyl]dodecyl-dodecyl-dimethylazanium
CID 15497410
azane;didecyl(dimethyl)azanium;hydrogen sulfate;sulfuric acid
CID 174851908
8-[dimethyl(3-sulfopropyl)azaniumyl]octyl-dodecyl-dimethylazanium
CID 11753426
ethyl-dimethyl-octadecylazanium;sulfuric acid
CID 90169369
didecyl(dimethyl)azanium sulfate
CID 21195390
lithium;dimethyl(dioctadecyl)azanium;hydride
CID 174571787
dodecyl-dimethyl-(2-methylsulfonylethyl)azanium
CID 19926697

Frequently Asked Questions

What is the IUPAC name of dimethyl(dioctadecyl)azanium;methanesulfonic acid?
The IUPAC name of dimethyl(dioctadecyl)azanium;methanesulfonic acid (CID 18186056) is dimethyl(dioctadecyl)azanium;methanesulfonic acid.
What is the SMILES notation for dimethyl(dioctadecyl)azanium;methanesulfonic acid?
The canonical SMILES for dimethyl(dioctadecyl)azanium;methanesulfonic acid is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.CS(=O)(=O)O.
What is the InChIKey of dimethyl(dioctadecyl)azanium;methanesulfonic acid?
The InChIKey is LHXZSGZDUJUETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80N.CH4O3S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5(2,3)4/h5-38H2,1-4H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of dimethyl(dioctadecyl)azanium;methanesulfonic acid?
dimethyl(dioctadecyl)azanium;methanesulfonic acid 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 dimethyl(dioctadecyl)azanium;methanesulfonic acid is sourced from PubChem (CID 18186056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).