diethylazanium;hexadecyl sulfate

C20H45NO4S — CID 6366437

IUPACdiethylazanium;hexadecyl sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CC[NH2+]CC
InChIInChI=1S/C16H34O4S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-3-5-4-2/h2-16H2,1H3,(H,17,18,19);5H,3-4H2,1-2H3
InChIKeyMADASEMXYZRAQW-UHFFFAOYSA-N
MW395.65 g/mol
LogP4.53
Rot. Bonds18

About diethylazanium;hexadecyl sulfate

diethylazanium;hexadecyl sulfate (PubChem CID 6366437) has the molecular formula C20H45NO4S and a molecular weight of 395.65 g/mol. Its IUPAC name is diethylazanium;hexadecyl sulfate.

Molecular Properties

Compound Namediethylazanium;hexadecyl sulfate
PubChem CID6366437
Molecular FormulaC20H45NO4S
Molecular Weight395.65 g/mol
Exact Mass395.31
IUPAC Namediethylazanium;hexadecyl sulfate
SMILESCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CC[NH2+]CC
InChIInChI=1S/C16H34O4S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-3-5-4-2/h2-16H2,1H3,(H,17,18,19);5H,3-4H2,1-2H3
InChIKeyMADASEMXYZRAQW-UHFFFAOYSA-N
XLogP4.53
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.65
LogP ≤ 54.53
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 diethylazanium;hexadecyl sulfate?
The IUPAC name of diethylazanium;hexadecyl sulfate (CID 6366437) is diethylazanium;hexadecyl sulfate.
What is the SMILES notation for diethylazanium;hexadecyl sulfate?
The canonical SMILES for diethylazanium;hexadecyl sulfate is CCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CC[NH2+]CC.
What is the InChIKey of diethylazanium;hexadecyl sulfate?
The InChIKey is MADASEMXYZRAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O4S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-3-5-4-2/h2-16H2,1H3,(H,17,18,19);5H,3-4H2,1-2H3.
What are the key properties of diethylazanium;hexadecyl sulfate?
diethylazanium;hexadecyl sulfate has a molecular weight of 395.65 g/mol, XLogP of 4.53, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethylazanium;hexadecyl sulfate is sourced from PubChem (CID 6366437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).