bis(2-ethylhexyl(dimethyl)azanium);sulfate

C20H48N2O4S — CID 87559225

IUPACbis(2-ethylhexyl(dimethyl)azanium);sulfate
SMILESCCCCC(CC)C[NH+](C)C.CCCCC(CC)C[NH+](C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H23N.H2O4S/c2*1-5-7-8-10(6-2)9-11(3)4;1-5(2,3)4/h2*10H,5-9H2,1-4H3;(H2,1,2,3,4)
InChIKeyLDNDMXHEMKSRCM-UHFFFAOYSA-N
MW412.68 g/mol
LogP1.36
Rot. Bonds12

About bis(2-ethylhexyl(dimethyl)azanium);sulfate

bis(2-ethylhexyl(dimethyl)azanium);sulfate (PubChem CID 87559225) has the molecular formula C20H48N2O4S and a molecular weight of 412.68 g/mol. Its IUPAC name is bis(2-ethylhexyl(dimethyl)azanium);sulfate.

Molecular Properties

Compound Namebis(2-ethylhexyl(dimethyl)azanium);sulfate
PubChem CID87559225
Molecular FormulaC20H48N2O4S
Molecular Weight412.68 g/mol
Exact Mass412.33
IUPAC Namebis(2-ethylhexyl(dimethyl)azanium);sulfate
SMILESCCCCC(CC)C[NH+](C)C.CCCCC(CC)C[NH+](C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C10H23N.H2O4S/c2*1-5-7-8-10(6-2)9-11(3)4;1-5(2,3)4/h2*10H,5-9H2,1-4H3;(H2,1,2,3,4)
InChIKeyLDNDMXHEMKSRCM-UHFFFAOYSA-N
XLogP1.36
TPSA89.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.68
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 bis(2-ethylhexyl(dimethyl)azanium);sulfate?
The IUPAC name of bis(2-ethylhexyl(dimethyl)azanium);sulfate (CID 87559225) is bis(2-ethylhexyl(dimethyl)azanium);sulfate.
What is the SMILES notation for bis(2-ethylhexyl(dimethyl)azanium);sulfate?
The canonical SMILES for bis(2-ethylhexyl(dimethyl)azanium);sulfate is CCCCC(CC)C[NH+](C)C.CCCCC(CC)C[NH+](C)C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-ethylhexyl(dimethyl)azanium);sulfate?
The InChIKey is LDNDMXHEMKSRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H23N.H2O4S/c2*1-5-7-8-10(6-2)9-11(3)4;1-5(2,3)4/h2*10H,5-9H2,1-4H3;(H2,1,2,3,4).
What are the key properties of bis(2-ethylhexyl(dimethyl)azanium);sulfate?
bis(2-ethylhexyl(dimethyl)azanium);sulfate has a molecular weight of 412.68 g/mol, XLogP of 1.36, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethylhexyl(dimethyl)azanium);sulfate is sourced from PubChem (CID 87559225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).