hexadecylazanium;octyl sulfate

C24H53NO4S — CID 18691717

IUPAChexadecylazanium;octyl sulfate
SMILESCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.C8H18O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-12-13(9,10)11/h2-17H2,1H3;2-8H2,1H3,(H,9,10,11)
InChIKeyAPIUNYSLXYZZGH-UHFFFAOYSA-N
MW451.76 g/mol
LogP6.53
Rot. Bonds22

About hexadecylazanium;octyl sulfate

hexadecylazanium;octyl sulfate (PubChem CID 18691717) has the molecular formula C24H53NO4S and a molecular weight of 451.76 g/mol. Its IUPAC name is hexadecylazanium;octyl sulfate.

Molecular Properties

Compound Namehexadecylazanium;octyl sulfate
PubChem CID18691717
Molecular FormulaC24H53NO4S
Molecular Weight451.76 g/mol
Exact Mass451.37
IUPAC Namehexadecylazanium;octyl sulfate
SMILESCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.C8H18O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-12-13(9,10)11/h2-17H2,1H3;2-8H2,1H3,(H,9,10,11)
InChIKeyAPIUNYSLXYZZGH-UHFFFAOYSA-N
XLogP6.53
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 56.53
H-Bond Donors ≤ 51
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 hexadecylazanium;octyl sulfate?
The IUPAC name of hexadecylazanium;octyl sulfate (CID 18691717) is hexadecylazanium;octyl sulfate.
What is the SMILES notation for hexadecylazanium;octyl sulfate?
The canonical SMILES for hexadecylazanium;octyl sulfate is CCCCCCCCCCCCCCCC[NH3+].CCCCCCCCOS(=O)(=O)[O-].
What is the InChIKey of hexadecylazanium;octyl sulfate?
The InChIKey is APIUNYSLXYZZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C8H18O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-12-13(9,10)11/h2-17H2,1H3;2-8H2,1H3,(H,9,10,11).
What are the key properties of hexadecylazanium;octyl sulfate?
hexadecylazanium;octyl sulfate has a molecular weight of 451.76 g/mol, XLogP of 6.53, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecylazanium;octyl sulfate is sourced from PubChem (CID 18691717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).