ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate

C10H21NO6S — CID 72941646

IUPACethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate
SMILESC=CC(=O)OCC[N+](C)(C)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18NO2.CH4O4S/c1-5-9(11)12-8-7-10(3,4)6-2;1-5-6(2,3)4/h5H,1,6-8H2,2-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyQQCJEWBIBSYIIP-UHFFFAOYSA-M
MW283.35 g/mol
LogP-0.10
Rot. Bonds6

About ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate

ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate (PubChem CID 72941646) has the molecular formula C10H21NO6S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate.

Molecular Properties

Compound Nameethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate
PubChem CID72941646
Molecular FormulaC10H21NO6S
Molecular Weight283.35 g/mol
Exact Mass283.11
IUPAC Nameethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate
SMILESC=CC(=O)OCC[N+](C)(C)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C9H18NO2.CH4O4S/c1-5-9(11)12-8-7-10(3,4)6-2;1-5-6(2,3)4/h5H,1,6-8H2,2-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyQQCJEWBIBSYIIP-UHFFFAOYSA-M
XLogP-0.10
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate?
The IUPAC name of ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate (CID 72941646) is ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate.
What is the SMILES notation for ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate?
The canonical SMILES for ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate is C=CC(=O)OCC[N+](C)(C)CC.COS(=O)(=O)[O-].
What is the InChIKey of ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate?
The InChIKey is QQCJEWBIBSYIIP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.CH4O4S/c1-5-9(11)12-8-7-10(3,4)6-2;1-5-6(2,3)4/h5H,1,6-8H2,2-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate?
ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate has a molecular weight of 283.35 g/mol, XLogP of -0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium;methyl sulfate is sourced from PubChem (CID 72941646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).