diethylazanium;octadecyl sulfate

C22H49NO4S — CID 6366436

IUPACdiethylazanium;octadecyl sulfate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CC[NH2+]CC
InChIInChI=1S/C18H38O4S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-3-5-4-2/h2-18H2,1H3,(H,19,20,21);5H,3-4H2,1-2H3
InChIKeySDGWRBIFSZNMMS-UHFFFAOYSA-N
MW423.70 g/mol
LogP5.31
Rot. Bonds20

About diethylazanium;octadecyl sulfate

diethylazanium;octadecyl sulfate (PubChem CID 6366436) has the molecular formula C22H49NO4S and a molecular weight of 423.70 g/mol. Its IUPAC name is diethylazanium;octadecyl sulfate.

Molecular Properties

Compound Namediethylazanium;octadecyl sulfate
PubChem CID6366436
Molecular FormulaC22H49NO4S
Molecular Weight423.70 g/mol
Exact Mass423.34
IUPAC Namediethylazanium;octadecyl sulfate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CC[NH2+]CC
InChIInChI=1S/C18H38O4S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-3-5-4-2/h2-18H2,1H3,(H,19,20,21);5H,3-4H2,1-2H3
InChIKeySDGWRBIFSZNMMS-UHFFFAOYSA-N
XLogP5.31
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.70
LogP ≤ 55.31
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 diethylazanium;octadecyl sulfate?
The IUPAC name of diethylazanium;octadecyl sulfate (CID 6366436) is diethylazanium;octadecyl sulfate.
What is the SMILES notation for diethylazanium;octadecyl sulfate?
The canonical SMILES for diethylazanium;octadecyl sulfate is CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CC[NH2+]CC.
What is the InChIKey of diethylazanium;octadecyl sulfate?
The InChIKey is SDGWRBIFSZNMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4S.C4H11N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-3-5-4-2/h2-18H2,1H3,(H,19,20,21);5H,3-4H2,1-2H3.
What are the key properties of diethylazanium;octadecyl sulfate?
diethylazanium;octadecyl sulfate has a molecular weight of 423.70 g/mol, XLogP of 5.31, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethylazanium;octadecyl sulfate is sourced from PubChem (CID 6366436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).