ethyl sulfate;14-methylpentadecylazanium

C18H41NO4S — CID 139977757

IUPACethyl sulfate;14-methylpentadecylazanium
SMILESCC(C)CCCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.C2H6O4S/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17;1-2-6-7(3,4)5/h16H,3-15,17H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyPIYGICVGNJVLBL-UHFFFAOYSA-N
MW367.60 g/mol
LogP4.05
Rot. Bonds15

About ethyl sulfate;14-methylpentadecylazanium

ethyl sulfate;14-methylpentadecylazanium (PubChem CID 139977757) has the molecular formula C18H41NO4S and a molecular weight of 367.60 g/mol. Its IUPAC name is ethyl sulfate;14-methylpentadecylazanium.

Molecular Properties

Compound Nameethyl sulfate;14-methylpentadecylazanium
PubChem CID139977757
Molecular FormulaC18H41NO4S
Molecular Weight367.60 g/mol
Exact Mass367.28
IUPAC Nameethyl sulfate;14-methylpentadecylazanium
SMILESCC(C)CCCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-]
InChIInChI=1S/C16H35N.C2H6O4S/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17;1-2-6-7(3,4)5/h16H,3-15,17H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyPIYGICVGNJVLBL-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
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

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Dodecylazanium;ethyl sulfate
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Dimethyl(16-methylheptadecyl)azanium;methyl sulfate
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Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;14-methylpentadecylazanium?
The IUPAC name of ethyl sulfate;14-methylpentadecylazanium (CID 139977757) is ethyl sulfate;14-methylpentadecylazanium.
What is the SMILES notation for ethyl sulfate;14-methylpentadecylazanium?
The canonical SMILES for ethyl sulfate;14-methylpentadecylazanium is CC(C)CCCCCCCCCCCCC[NH3+].CCOS(=O)(=O)[O-].
What is the InChIKey of ethyl sulfate;14-methylpentadecylazanium?
The InChIKey is PIYGICVGNJVLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N.C2H6O4S/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17;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;14-methylpentadecylazanium?
ethyl sulfate;14-methylpentadecylazanium has a molecular weight of 367.60 g/mol, XLogP of 4.05, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;14-methylpentadecylazanium is sourced from PubChem (CID 139977757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).