decyl sulfate;hexadecylazanium

C26H57NO4S — CID 18691706

IUPACdecyl sulfate;hexadecylazanium
SMILESCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.C10H22O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-17H2,1H3;2-10H2,1H3,(H,11,12,13)
InChIKeyCMTOKWSJZOFNBA-UHFFFAOYSA-N
MW479.81 g/mol
LogP7.31
Rot. Bonds24

About decyl sulfate;hexadecylazanium

decyl sulfate;hexadecylazanium (PubChem CID 18691706) has the molecular formula C26H57NO4S and a molecular weight of 479.81 g/mol. Its IUPAC name is decyl sulfate;hexadecylazanium.

Molecular Properties

Compound Namedecyl sulfate;hexadecylazanium
PubChem CID18691706
Molecular FormulaC26H57NO4S
Molecular Weight479.81 g/mol
Exact Mass479.40
IUPAC Namedecyl sulfate;hexadecylazanium
SMILESCCCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.C10H22O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-17H2,1H3;2-10H2,1H3,(H,11,12,13)
InChIKeyCMTOKWSJZOFNBA-UHFFFAOYSA-N
XLogP7.31
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.81
LogP ≤ 57.31
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 decyl sulfate;hexadecylazanium?
The IUPAC name of decyl sulfate;hexadecylazanium (CID 18691706) is decyl sulfate;hexadecylazanium.
What is the SMILES notation for decyl sulfate;hexadecylazanium?
The canonical SMILES for decyl sulfate;hexadecylazanium is CCCCCCCCCCCCCCCC[NH3+].CCCCCCCCCCOS(=O)(=O)[O-].
What is the InChIKey of decyl sulfate;hexadecylazanium?
The InChIKey is CMTOKWSJZOFNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C10H22O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2-17H2,1H3;2-10H2,1H3,(H,11,12,13).
What are the key properties of decyl sulfate;hexadecylazanium?
decyl sulfate;hexadecylazanium has a molecular weight of 479.81 g/mol, XLogP of 7.31, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl sulfate;hexadecylazanium is sourced from PubChem (CID 18691706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).