azanium hexadecyl sulfate

C16H37NO4S — CID 44554694

IUPACazanium hexadecyl sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C16H34O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H,17,18,19);1H3
InChIKeyOADXQALOSREDRB-UHFFFAOYSA-N
MW339.54 g/mol
LogP5.32
Rot. Bonds16

About azanium hexadecyl sulfate

azanium hexadecyl sulfate (PubChem CID 44554694) has the molecular formula C16H37NO4S and a molecular weight of 339.54 g/mol. Its IUPAC name is azanium hexadecyl sulfate.

Molecular Properties

Compound Nameazanium hexadecyl sulfate
PubChem CID44554694
Molecular FormulaC16H37NO4S
Molecular Weight339.54 g/mol
Exact Mass339.24
IUPAC Nameazanium hexadecyl sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C16H34O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H,17,18,19);1H3
InChIKeyOADXQALOSREDRB-UHFFFAOYSA-N
XLogP5.32
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.54
LogP ≤ 55.32
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 azanium hexadecyl sulfate?
The IUPAC name of azanium hexadecyl sulfate (CID 44554694) is azanium hexadecyl sulfate.
What is the SMILES notation for azanium hexadecyl sulfate?
The canonical SMILES for azanium hexadecyl sulfate is CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium hexadecyl sulfate?
The InChIKey is OADXQALOSREDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;/h2-16H2,1H3,(H,17,18,19);1H3.
What are the key properties of azanium hexadecyl sulfate?
azanium hexadecyl sulfate has a molecular weight of 339.54 g/mol, XLogP of 5.32, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium hexadecyl sulfate is sourced from PubChem (CID 44554694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).