methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate

C8H17NO6S — CID 88740789

IUPACmethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate
SMILESC=C(C)C(=O)OCC[NH2+]C.COS(=O)(=O)[O-]
InChIInChI=1S/C7H13NO2.CH4O4S/c1-6(2)7(9)10-5-4-8-3;1-5-6(2,3)4/h8H,1,4-5H2,2-3H3;1H3,(H,2,3,4)
InChIKeyRHDJNLKCHZTGDI-UHFFFAOYSA-N
MW255.29 g/mol
LogP-1.61
Rot. Bonds5

About methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate

methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate (PubChem CID 88740789) has the molecular formula C8H17NO6S and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate.

Molecular Properties

Compound Namemethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate
PubChem CID88740789
Molecular FormulaC8H17NO6S
Molecular Weight255.29 g/mol
Exact Mass255.08
IUPAC Namemethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate
SMILESC=C(C)C(=O)OCC[NH2+]C.COS(=O)(=O)[O-]
InChIInChI=1S/C7H13NO2.CH4O4S/c1-6(2)7(9)10-5-4-8-3;1-5-6(2,3)4/h8H,1,4-5H2,2-3H3;1H3,(H,2,3,4)
InChIKeyRHDJNLKCHZTGDI-UHFFFAOYSA-N
XLogP-1.61
TPSA109.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate?
The IUPAC name of methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate (CID 88740789) is methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate.
What is the SMILES notation for methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate?
The canonical SMILES for methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate is C=C(C)C(=O)OCC[NH2+]C.COS(=O)(=O)[O-].
What is the InChIKey of methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate?
The InChIKey is RHDJNLKCHZTGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.CH4O4S/c1-6(2)7(9)10-5-4-8-3;1-5-6(2,3)4/h8H,1,4-5H2,2-3H3;1H3,(H,2,3,4).
What are the key properties of methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate?
methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate has a molecular weight of 255.29 g/mol, XLogP of -1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;methyl sulfate is sourced from PubChem (CID 88740789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).