methanesulfonate;bis(octadecylazanium)

C38H86N2O6S2 — CID 172868209

IUPACmethanesulfonate;bis(octadecylazanium)
SMILESCCCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCCCCCCCCC[NH3+].CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/2C18H39N.2CH4O3S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-5(2,3)4/h2*2-19H2,1H3;2*1H3,(H,2,3,4)
InChIKeyXUAGGYYMHKMDFX-UHFFFAOYSA-N
MW731.25 g/mol
LogP9.30
Rot. Bonds32

About methanesulfonate;bis(octadecylazanium)

methanesulfonate;bis(octadecylazanium) (PubChem CID 172868209) has the molecular formula C38H86N2O6S2 and a molecular weight of 731.25 g/mol. Its IUPAC name is methanesulfonate;bis(octadecylazanium).

Molecular Properties

Compound Namemethanesulfonate;bis(octadecylazanium)
PubChem CID172868209
Molecular FormulaC38H86N2O6S2
Molecular Weight731.25 g/mol
Exact Mass730.59
IUPAC Namemethanesulfonate;bis(octadecylazanium)
SMILESCCCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCCCCCCCCC[NH3+].CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/2C18H39N.2CH4O3S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-5(2,3)4/h2*2-19H2,1H3;2*1H3,(H,2,3,4)
InChIKeyXUAGGYYMHKMDFX-UHFFFAOYSA-N
XLogP9.30
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.25
LogP ≤ 59.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

octylazanium;sulfate
CID 87714647
hexylazanium;sulfate
CID 88757421
dodecylazanium;ethene;sulfate
CID 157096018
dodecylazanium;propane-1-sulfonate
CID 161057957
methyl sulfate;undecylazanium
CID 18691759
butylazanium;sulfate
CID 86618199
5-azaniumylpentylazanium sulfate
CID 159934938
tris(octadecylazanium);tribromide
CID 141071881
undecylazanium bromide
CID 87480687
tetratriacontylazanium bromide
CID 141191350
dodecylazanium;hydrochloride
CID 22568612
octylazanium;carbonate
CID 141329834

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;bis(octadecylazanium)?
The IUPAC name of methanesulfonate;bis(octadecylazanium) (CID 172868209) is methanesulfonate;bis(octadecylazanium).
What is the SMILES notation for methanesulfonate;bis(octadecylazanium)?
The canonical SMILES for methanesulfonate;bis(octadecylazanium) is CCCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCCCCCCCCC[NH3+].CS(=O)(=O)[O-].CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;bis(octadecylazanium)?
The InChIKey is XUAGGYYMHKMDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H39N.2CH4O3S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;2*1-5(2,3)4/h2*2-19H2,1H3;2*1H3,(H,2,3,4).
What are the key properties of methanesulfonate;bis(octadecylazanium)?
methanesulfonate;bis(octadecylazanium) has a molecular weight of 731.25 g/mol, XLogP of 9.30, 32 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;bis(octadecylazanium) is sourced from PubChem (CID 172868209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).