octylazanium;sulfate

C16H40N2O4S — CID 87714647

IUPACoctylazanium;sulfate
SMILESCCCCCCCC[NH3+].CCCCCCCC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H19N.H2O4S/c2*1-2-3-4-5-6-7-8-9;1-5(2,3)4/h2*2-9H2,1H3;(H2,1,2,3,4)
InChIKeyPOWDFIDVNLWZQZ-UHFFFAOYSA-N
MW356.57 g/mol
LogP1.84
Rot. Bonds12

About octylazanium;sulfate

octylazanium;sulfate (PubChem CID 87714647) has the molecular formula C16H40N2O4S and a molecular weight of 356.57 g/mol. Its IUPAC name is octylazanium;sulfate.

Molecular Properties

Compound Nameoctylazanium;sulfate
PubChem CID87714647
Molecular FormulaC16H40N2O4S
Molecular Weight356.57 g/mol
Exact Mass356.27
IUPAC Nameoctylazanium;sulfate
SMILESCCCCCCCC[NH3+].CCCCCCCC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C8H19N.H2O4S/c2*1-2-3-4-5-6-7-8-9;1-5(2,3)4/h2*2-9H2,1H3;(H2,1,2,3,4)
InChIKeyPOWDFIDVNLWZQZ-UHFFFAOYSA-N
XLogP1.84
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.57
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexylazanium;sulfate
CID 88757421
dodecylazanium;ethene;sulfate
CID 157096018
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 octylazanium;sulfate?
The IUPAC name of octylazanium;sulfate (CID 87714647) is octylazanium;sulfate.
What is the SMILES notation for octylazanium;sulfate?
The canonical SMILES for octylazanium;sulfate is CCCCCCCC[NH3+].CCCCCCCC[NH3+].O=S(=O)([O-])[O-].
What is the InChIKey of octylazanium;sulfate?
The InChIKey is POWDFIDVNLWZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H19N.H2O4S/c2*1-2-3-4-5-6-7-8-9;1-5(2,3)4/h2*2-9H2,1H3;(H2,1,2,3,4).
What are the key properties of octylazanium;sulfate?
octylazanium;sulfate has a molecular weight of 356.57 g/mol, XLogP of 1.84, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octylazanium;sulfate is sourced from PubChem (CID 87714647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).