dodecylazanium;sulfate

C24H56N2O4S — CID 87112272

IUPACdodecylazanium;sulfate
SMILESCCCCCCCCCCCC[NH3+].CCCCCCCCCCCC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H27N.H2O4S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-5(2,3)4/h2*2-13H2,1H3;(H2,1,2,3,4)
InChIKeyOVRWSOABJJYTBD-UHFFFAOYSA-N
MW468.79 g/mol
LogP4.96
Rot. Bonds20

About dodecylazanium;sulfate

dodecylazanium;sulfate (PubChem CID 87112272) has the molecular formula C24H56N2O4S and a molecular weight of 468.79 g/mol. Its IUPAC name is dodecylazanium;sulfate.

Molecular Properties

Compound Namedodecylazanium;sulfate
PubChem CID87112272
Molecular FormulaC24H56N2O4S
Molecular Weight468.79 g/mol
Exact Mass468.40
IUPAC Namedodecylazanium;sulfate
SMILESCCCCCCCCCCCC[NH3+].CCCCCCCCCCCC[NH3+].O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H27N.H2O4S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-5(2,3)4/h2*2-13H2,1H3;(H2,1,2,3,4)
InChIKeyOVRWSOABJJYTBD-UHFFFAOYSA-N
XLogP4.96
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.79
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of dodecylazanium;sulfate?
The IUPAC name of dodecylazanium;sulfate (CID 87112272) is dodecylazanium;sulfate.
What is the SMILES notation for dodecylazanium;sulfate?
The canonical SMILES for dodecylazanium;sulfate is CCCCCCCCCCCC[NH3+].CCCCCCCCCCCC[NH3+].O=S(=O)([O-])[O-].
What is the InChIKey of dodecylazanium;sulfate?
The InChIKey is OVRWSOABJJYTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H27N.H2O4S/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-5(2,3)4/h2*2-13H2,1H3;(H2,1,2,3,4).
What are the key properties of dodecylazanium;sulfate?
dodecylazanium;sulfate has a molecular weight of 468.79 g/mol, XLogP of 4.96, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylazanium;sulfate is sourced from PubChem (CID 87112272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).