ethyl sulfate;triethyl(methyl)azanium

C9H23NO4S — CID 118676380

IUPACethyl sulfate;triethyl(methyl)azanium
SMILESCCOS(=O)(=O)[O-].CC[N+](C)(CC)CC
InChIInChI=1S/C7H18N.C2H6O4S/c1-5-8(4,6-2)7-3;1-2-6-7(3,4)5/h5-7H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyVIWITNDPERGLKX-UHFFFAOYSA-M
MW241.35 g/mol
LogP0.98
Rot. Bonds5

About ethyl sulfate;triethyl(methyl)azanium

ethyl sulfate;triethyl(methyl)azanium (PubChem CID 118676380) has the molecular formula C9H23NO4S and a molecular weight of 241.35 g/mol. Its IUPAC name is ethyl sulfate;triethyl(methyl)azanium.

Molecular Properties

Compound Nameethyl sulfate;triethyl(methyl)azanium
PubChem CID118676380
Molecular FormulaC9H23NO4S
Molecular Weight241.35 g/mol
Exact Mass241.13
IUPAC Nameethyl sulfate;triethyl(methyl)azanium
SMILESCCOS(=O)(=O)[O-].CC[N+](C)(CC)CC
InChIInChI=1S/C7H18N.C2H6O4S/c1-5-8(4,6-2)7-3;1-2-6-7(3,4)5/h5-7H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyVIWITNDPERGLKX-UHFFFAOYSA-M
XLogP0.98
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.35
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', '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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ethyl-methyl-bis(prop-2-enyl)azanium;methyl sulfate
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Frequently Asked Questions

What is the IUPAC name of ethyl sulfate;triethyl(methyl)azanium?
The IUPAC name of ethyl sulfate;triethyl(methyl)azanium (CID 118676380) is ethyl sulfate;triethyl(methyl)azanium.
What is the SMILES notation for ethyl sulfate;triethyl(methyl)azanium?
The canonical SMILES for ethyl sulfate;triethyl(methyl)azanium is CCOS(=O)(=O)[O-].CC[N+](C)(CC)CC.
What is the InChIKey of ethyl sulfate;triethyl(methyl)azanium?
The InChIKey is VIWITNDPERGLKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H18N.C2H6O4S/c1-5-8(4,6-2)7-3;1-2-6-7(3,4)5/h5-7H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of ethyl sulfate;triethyl(methyl)azanium?
ethyl sulfate;triethyl(methyl)azanium has a molecular weight of 241.35 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl sulfate;triethyl(methyl)azanium is sourced from PubChem (CID 118676380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).