ethyl sulfate;hexadecan-2-ylazanium

C18H41NO4S — CID 18691740

IUPACethyl sulfate;hexadecan-2-ylazanium
SMILESCCCCCCCCCCCCCCC(C)[NH3+].CCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.C2H6O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17;1-2-6-7(3,4)5/h16H,3-15,17H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyJOTPAIJPAMLWDV-UHFFFAOYSA-N
MW367.60 g/mol
LogP4.19
Rot. Bonds15

About ethyl sulfate;hexadecan-2-ylazanium

ethyl sulfate;hexadecan-2-ylazanium (PubChem CID 18691740) has the molecular formula C18H41NO4S and a molecular weight of 367.60 g/mol. Its IUPAC name is ethyl sulfate;hexadecan-2-ylazanium.

Molecular Properties

Compound Nameethyl sulfate;hexadecan-2-ylazanium
PubChem CID18691740
Molecular FormulaC18H41NO4S
Molecular Weight367.60 g/mol
Exact Mass367.28
IUPAC Nameethyl sulfate;hexadecan-2-ylazanium
SMILESCCCCCCCCCCCCCCC(C)[NH3+].CCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.C2H6O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17;1-2-6-7(3,4)5/h16H,3-15,17H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyJOTPAIJPAMLWDV-UHFFFAOYSA-N
XLogP4.19
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.60
LogP ≤ 54.19
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

ethyl sulfate;tetramethylphosphanium
CID 161050866
[(2S)-heptan-2-yl]azanium
CID 6999049
3-methyldecyl sulfate
CID 24796516
sodium 4-methyldodecyl sulfate
CID 58340697
calcium bis(2-nonadecyldocosyl sulfate)
CID 101289329
potassium 2-heptylicosyl sulfate
CID 101287342
calcium bis(2-hexyloctyl sulfate)
CID 101287238
sodium 2-tetradecyltricosyl sulfate
CID 101287685
sodium 2-hexadecyldocosyl sulfate
CID 101289268
calcium bis(2-nonylpentadecyl sulfate)
CID 101287437
calcium bis(2-hexylpentadecyl sulfate)
CID 101287263
calcium bis(2-icosyldocosyl sulfate)
CID 101289341

Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;hexadecan-2-ylazanium?
The IUPAC name of ethyl sulfate;hexadecan-2-ylazanium (CID 18691740) is ethyl sulfate;hexadecan-2-ylazanium.
What is the SMILES notation for ethyl sulfate;hexadecan-2-ylazanium?
The canonical SMILES for ethyl sulfate;hexadecan-2-ylazanium is CCCCCCCCCCCCCCC(C)[NH3+].CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;hexadecan-2-ylazanium?
The InChIKey is JOTPAIJPAMLWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C2H6O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(2)17;1-2-6-7(3,4)5/h16H,3-15,17H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of ethyl sulfate;hexadecan-2-ylazanium?
ethyl sulfate;hexadecan-2-ylazanium has a molecular weight of 367.60 g/mol, XLogP of 4.19, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;hexadecan-2-ylazanium is sourced from PubChem (CID 18691740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).