bis(dimethyl(octyl)azanium);sulfate

C20H48N2O4S — CID 88638753

IUPACbis(dimethyl(octyl)azanium);sulfate
SMILESCCCCCCCC[NH+](C)C.CCCCCCCC[NH+](C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H23N.H2O4S/c2*1-4-5-6-7-8-9-10-11(2)3;1-5(2,3)4/h2*4-10H2,1-3H3;(H2,1,2,3,4)
InChIKeyHEKRVHYSMFJCAP-UHFFFAOYSA-N
MW412.68 g/mol
LogP1.64
Rot. Bonds14

About bis(dimethyl(octyl)azanium);sulfate

bis(dimethyl(octyl)azanium);sulfate (PubChem CID 88638753) has the molecular formula C20H48N2O4S and a molecular weight of 412.68 g/mol. Its IUPAC name is bis(dimethyl(octyl)azanium);sulfate.

Molecular Properties

Compound Namebis(dimethyl(octyl)azanium);sulfate
PubChem CID88638753
Molecular FormulaC20H48N2O4S
Molecular Weight412.68 g/mol
Exact Mass412.33
IUPAC Namebis(dimethyl(octyl)azanium);sulfate
SMILESCCCCCCCC[NH+](C)C.CCCCCCCC[NH+](C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H23N.H2O4S/c2*1-4-5-6-7-8-9-10-11(2)3;1-5(2,3)4/h2*4-10H2,1-3H3;(H2,1,2,3,4)
InChIKeyHEKRVHYSMFJCAP-UHFFFAOYSA-N
XLogP1.64
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.68
LogP ≤ 51.64
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

Bis(dodecyltrimethylammonium) sulfate
CID 13531397
Dodecylammonium sulfate
CID 87112272
1-Hexadecanaminium, N,N,N-trimethyl-, sulfate (2:1)
CID 11061352
Tributylammonium sulphate
CID 19035234
Tetradecyltrimethylammonium sulphate
CID 72990262
Tri-n-octylammonium perchlorate
CID 87201807
Tri-n-octylammonium sulphate
CID 87386005
Octylammonium sulfate
CID 87714647
Dodecyl tetramethyl ammonium sulphate
CID 88059858
Trioctylammonium hydrogen sulfate
CID 145736973
N,N-dimethyloctylammonium hydrogen sulfate
CID 171115243
N-hexadecyloctadecan-1-amine;sulfuric acid
CID 230682

Frequently Asked Questions

What is the IUPAC name of bis(dimethyl(octyl)azanium);sulfate?
The IUPAC name of bis(dimethyl(octyl)azanium);sulfate (CID 88638753) is bis(dimethyl(octyl)azanium);sulfate.
What is the SMILES notation for bis(dimethyl(octyl)azanium);sulfate?
The canonical SMILES for bis(dimethyl(octyl)azanium);sulfate is CCCCCCCC[NH+](C)C.CCCCCCCC[NH+](C)C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(dimethyl(octyl)azanium);sulfate?
The InChIKey is HEKRVHYSMFJCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H23N.H2O4S/c2*1-4-5-6-7-8-9-10-11(2)3;1-5(2,3)4/h2*4-10H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis(dimethyl(octyl)azanium);sulfate?
bis(dimethyl(octyl)azanium);sulfate has a molecular weight of 412.68 g/mol, XLogP of 1.64, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethyl(octyl)azanium);sulfate is sourced from PubChem (CID 88638753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).