dodecylazanium;ethene;sulfate

C26H60N2O4S — CID 157096018

IUPACdodecylazanium;ethene;sulfate
SMILESC=C.CCCCCCCCCCCC[NH3+].CCCCCCCCCCCC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H27N.C2H4.H2O4S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-2;1-5(2,3)4/h2*2-13H2,1H3;1-2H2;(H2,1,2,3,4)
InChIKeyAFFHQHHOCXILCN-UHFFFAOYSA-N
MW496.84 g/mol
LogP5.76
Rot. Bonds20

About dodecylazanium;ethene;sulfate

dodecylazanium;ethene;sulfate (PubChem CID 157096018) has the molecular formula C26H60N2O4S and a molecular weight of 496.84 g/mol. Its IUPAC name is dodecylazanium;ethene;sulfate.

Molecular Properties

Compound Namedodecylazanium;ethene;sulfate
PubChem CID157096018
Molecular FormulaC26H60N2O4S
Molecular Weight496.84 g/mol
Exact Mass496.43
IUPAC Namedodecylazanium;ethene;sulfate
SMILESC=C.CCCCCCCCCCCC[NH3+].CCCCCCCCCCCC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H27N.C2H4.H2O4S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-2;1-5(2,3)4/h2*2-13H2,1H3;1-2H2;(H2,1,2,3,4)
InChIKeyAFFHQHHOCXILCN-UHFFFAOYSA-N
XLogP5.76
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.84
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octylazanium;sulfate
CID 87714647
hexylazanium;sulfate
CID 88757421
methanesulfonate;bis(octadecylazanium)
CID 172868209
butylazanium;sulfate
CID 86618199
dodecylazanium;propane-1-sulfonate
CID 161057957
methyl sulfate;undecylazanium
CID 18691759
5-azaniumylpentylazanium sulfate
CID 159934938
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
tris(octadecylazanium);tribromide
CID 141071881
undecylazanium bromide
CID 87480687
tetratriacontylazanium bromide
CID 141191350

Frequently Asked Questions

What is the IUPAC name of dodecylazanium;ethene;sulfate?
The IUPAC name of dodecylazanium;ethene;sulfate (CID 157096018) is dodecylazanium;ethene;sulfate.
What is the SMILES notation for dodecylazanium;ethene;sulfate?
The canonical SMILES for dodecylazanium;ethene;sulfate is C=C.CCCCCCCCCCCC[NH3+].CCCCCCCCCCCC[NH3+].O=S(=O)([O-])[O-].
What is the InChIKey of dodecylazanium;ethene;sulfate?
The InChIKey is AFFHQHHOCXILCN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27N.C2H4.H2O4S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-2;1-5(2,3)4/h2*2-13H2,1H3;1-2H2;(H2,1,2,3,4).
What are the key properties of dodecylazanium;ethene;sulfate?
dodecylazanium;ethene;sulfate has a molecular weight of 496.84 g/mol, XLogP of 5.76, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylazanium;ethene;sulfate is sourced from PubChem (CID 157096018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).