hexylazanium;sulfate

C12H32N2O4S — CID 88757421

IUPAChexylazanium;sulfate
SMILESCCCCCC[NH3+].CCCCCC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C6H15N.H2O4S/c2*1-2-3-4-5-6-7;1-5(2,3)4/h2*2-7H2,1H3;(H2,1,2,3,4)
InChIKeyFXJGQIRQFOUSMZ-UHFFFAOYSA-N
MW300.46 g/mol
LogP0.28
Rot. Bonds8

About hexylazanium;sulfate

hexylazanium;sulfate (PubChem CID 88757421) has the molecular formula C12H32N2O4S and a molecular weight of 300.46 g/mol. Its IUPAC name is hexylazanium;sulfate.

Molecular Properties

Compound Namehexylazanium;sulfate
PubChem CID88757421
Molecular FormulaC12H32N2O4S
Molecular Weight300.46 g/mol
Exact Mass300.21
IUPAC Namehexylazanium;sulfate
SMILESCCCCCC[NH3+].CCCCCC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C6H15N.H2O4S/c2*1-2-3-4-5-6-7;1-5(2,3)4/h2*2-7H2,1H3;(H2,1,2,3,4)
InChIKeyFXJGQIRQFOUSMZ-UHFFFAOYSA-N
XLogP0.28
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.46
LogP ≤ 50.28
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

octylazanium;sulfate
CID 87714647
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
tetratriacontylazanium bromide
CID 141191350
dodecylazanium;hydrochloride
CID 22568612

Frequently Asked Questions

What is the IUPAC name of hexylazanium;sulfate?
The IUPAC name of hexylazanium;sulfate (CID 88757421) is hexylazanium;sulfate.
What is the SMILES notation for hexylazanium;sulfate?
The canonical SMILES for hexylazanium;sulfate is CCCCCC[NH3+].CCCCCC[NH3+].O=S(=O)([O-])[O-].
What is the InChIKey of hexylazanium;sulfate?
The InChIKey is FXJGQIRQFOUSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15N.H2O4S/c2*1-2-3-4-5-6-7;1-5(2,3)4/h2*2-7H2,1H3;(H2,1,2,3,4).
What are the key properties of hexylazanium;sulfate?
hexylazanium;sulfate has a molecular weight of 300.46 g/mol, XLogP of 0.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexylazanium;sulfate is sourced from PubChem (CID 88757421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).