azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate

C8H20N2O6S — CID 172833896

IUPACazanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate
SMILESC=CC(=O)OCC[N+](C)(C)C.O=S(=O)([O-])[O-].[NH4+]
InChIInChI=1S/C8H16NO2.H3N.H2O4S/c1-5-8(10)11-7-6-9(2,3)4;;1-5(2,3)4/h5H,1,6-7H2,2-4H3;1H3;(H2,1,2,3,4)/q+1;;/p-1
InChIKeyVWSSCZRELIVLAQ-UHFFFAOYSA-M
MW272.32 g/mol
LogP-0.54
Rot. Bonds4

About azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate

azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate (PubChem CID 172833896) has the molecular formula C8H20N2O6S and a molecular weight of 272.32 g/mol. Its IUPAC name is azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate.

Molecular Properties

Compound Nameazanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate
PubChem CID172833896
Molecular FormulaC8H20N2O6S
Molecular Weight272.32 g/mol
Exact Mass272.10
IUPAC Nameazanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate
SMILESC=CC(=O)OCC[N+](C)(C)C.O=S(=O)([O-])[O-].[NH4+]
InChIInChI=1S/C8H16NO2.H3N.H2O4S/c1-5-8(10)11-7-6-9(2,3)4;;1-5(2,3)4/h5H,1,6-7H2,2-4H3;1H3;(H2,1,2,3,4)/q+1;;/p-1
InChIKeyVWSSCZRELIVLAQ-UHFFFAOYSA-M
XLogP-0.54
TPSA143.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

sulfuric acid;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 87436586
2-hydroxyethyl prop-2-enoate sulfate
CID 20566072
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
trimethyl-[2-(2-prop-2-enoyloxyethoxyphosphanyloxy)ethyl]azanium
CID 16686360
4-methylbenzenesulfonate;trimethyl(4-prop-2-enoyloxybutyl)azanium
CID 172711616
ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 86070106
3-[dimethyl(6-prop-2-enoyloxyhexyl)azaniumyl]propane-1-sulfonate
CID 118143563
2-acetyloxyethyl(trimethyl)azanium;hydrogen sulfate
CID 71365429
calcium bis(2-prop-2-enoyloxyethanesulfonate)
CID 142701395
sodium 2-prop-2-enoyloxyethanesulfonate
CID 23682460
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635
ethoxy-dimethyl-(2-prop-2-enoyloxyethyl)azanium chloride
CID 174937508

Frequently Asked Questions

What is the IUPAC name of azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate?
The IUPAC name of azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate (CID 172833896) is azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate.
What is the SMILES notation for azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate?
The canonical SMILES for azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate is C=CC(=O)OCC[N+](C)(C)C.O=S(=O)([O-])[O-].[NH4+].
What is the InChIKey of azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate?
The InChIKey is VWSSCZRELIVLAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO2.H3N.H2O4S/c1-5-8(10)11-7-6-9(2,3)4;;1-5(2,3)4/h5H,1,6-7H2,2-4H3;1H3;(H2,1,2,3,4)/q+1;;/p-1.
What are the key properties of azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate?
azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate has a molecular weight of 272.32 g/mol, XLogP of -0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;trimethyl(2-prop-2-enoyloxyethyl)azanium;sulfate is sourced from PubChem (CID 172833896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).