bis(4-propyldecan-4-ylazanium);sulfate

C26H60N2O4S — CID 88512365

IUPACbis(4-propyldecan-4-ylazanium);sulfate
SMILESCCCCCCC([NH3+])(CCC)CCC.CCCCCCC([NH3+])(CCC)CCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C13H29N.H2O4S/c2*1-4-7-8-9-12-13(14,10-5-2)11-6-3;1-5(2,3)4/h2*4-12,14H2,1-3H3;(H2,1,2,3,4)
InChIKeyMBJJCVYGGCQLEY-UHFFFAOYSA-N
MW496.84 g/mol
LogP5.74
Rot. Bonds18

About bis(4-propyldecan-4-ylazanium);sulfate

bis(4-propyldecan-4-ylazanium);sulfate (PubChem CID 88512365) has the molecular formula C26H60N2O4S and a molecular weight of 496.84 g/mol. Its IUPAC name is bis(4-propyldecan-4-ylazanium);sulfate.

Molecular Properties

Compound Namebis(4-propyldecan-4-ylazanium);sulfate
PubChem CID88512365
Molecular FormulaC26H60N2O4S
Molecular Weight496.84 g/mol
Exact Mass496.43
IUPAC Namebis(4-propyldecan-4-ylazanium);sulfate
SMILESCCCCCCC([NH3+])(CCC)CCC.CCCCCCC([NH3+])(CCC)CCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C13H29N.H2O4S/c2*1-4-7-8-9-12-13(14,10-5-2)11-6-3;1-5(2,3)4/h2*4-12,14H2,1-3H3;(H2,1,2,3,4)
InChIKeyMBJJCVYGGCQLEY-UHFFFAOYSA-N
XLogP5.74
TPSA135.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.84
LogP ≤ 55.74
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 bis(4-propyldecan-4-ylazanium);sulfate?
The IUPAC name of bis(4-propyldecan-4-ylazanium);sulfate (CID 88512365) is bis(4-propyldecan-4-ylazanium);sulfate.
What is the SMILES notation for bis(4-propyldecan-4-ylazanium);sulfate?
The canonical SMILES for bis(4-propyldecan-4-ylazanium);sulfate is CCCCCCC([NH3+])(CCC)CCC.CCCCCCC([NH3+])(CCC)CCC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(4-propyldecan-4-ylazanium);sulfate?
The InChIKey is MBJJCVYGGCQLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H29N.H2O4S/c2*1-4-7-8-9-12-13(14,10-5-2)11-6-3;1-5(2,3)4/h2*4-12,14H2,1-3H3;(H2,1,2,3,4).
What are the key properties of bis(4-propyldecan-4-ylazanium);sulfate?
bis(4-propyldecan-4-ylazanium);sulfate has a molecular weight of 496.84 g/mol, XLogP of 5.74, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-propyldecan-4-ylazanium);sulfate is sourced from PubChem (CID 88512365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).