ethyl sulfate;octadecylazanium

C20H45NO4S — CID 23355955

IUPACethyl sulfate;octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-]
InChIInChI=1S/C18H39N.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-6-7(3,4)5/h2-19H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyJTYJPTDPFINRLZ-UHFFFAOYSA-N
MW395.65 g/mol
LogP4.97
Rot. Bonds18

About ethyl sulfate;octadecylazanium

ethyl sulfate;octadecylazanium (PubChem CID 23355955) has the molecular formula C20H45NO4S and a molecular weight of 395.65 g/mol. Its IUPAC name is ethyl sulfate;octadecylazanium.

Molecular Properties

Compound Nameethyl sulfate;octadecylazanium
PubChem CID23355955
Molecular FormulaC20H45NO4S
Molecular Weight395.65 g/mol
Exact Mass395.31
IUPAC Nameethyl sulfate;octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-]
InChIInChI=1S/C18H39N.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-6-7(3,4)5/h2-19H2,1H3;2H2,1H3,(H,3,4,5)
InChIKeyJTYJPTDPFINRLZ-UHFFFAOYSA-N
XLogP4.97
TPSA94.07 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 ≤ 54.97
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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Related Compounds

Dodecylammonium sulfate
CID 87112272
1-Octadecylamine sulfate
CID 3014313
Pentadecylammonium methyl sulfate
CID 18691705
Octylammonium sulfate
CID 87714647
Dodecyl ammonium decyl sulfate
CID 129674283
Dodecylammonium dodecyl sulfate
CID 129703371
n-Hexadecylammonium hydrogensulphate
CID 129722400
n-Heptylammonium dodecylsulphate
CID 129713357
Tetradecylammonium dodecylsulfat
CID 129719293
Dodecan-1-aminium sulfate trihydrate
CID 139053096
Trioctylammonium ethyl sulfate
CID 168720012
Decylammonium sulfate
CID 172052576

Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;octadecylazanium?
The IUPAC name of ethyl sulfate;octadecylazanium (CID 23355955) is ethyl sulfate;octadecylazanium.
What is the SMILES notation for ethyl sulfate;octadecylazanium?
The canonical SMILES for ethyl sulfate;octadecylazanium is CCCCCCCCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;octadecylazanium?
The InChIKey is JTYJPTDPFINRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N.C2H6O4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-6-7(3,4)5/h2-19H2,1H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl sulfate;octadecylazanium?
ethyl sulfate;octadecylazanium has a molecular weight of 395.65 g/mol, XLogP of 4.97, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;octadecylazanium is sourced from PubChem (CID 23355955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).