azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate

C8H20N2O6S — CID 88637119

IUPACazanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate
SMILESC=C(C)C(=O)OCCNC.COS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C7H13NO2.CH4O4S.H3N/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);1H3
InChIKeyDCIYTTOUOIYYDH-UHFFFAOYSA-N
MW272.32 g/mol
LogP-0.21
Rot. Bonds5

About azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate

azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate (PubChem CID 88637119) has the molecular formula C8H20N2O6S and a molecular weight of 272.32 g/mol. Its IUPAC name is azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate.

Molecular Properties

Compound Nameazanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate
PubChem CID88637119
Molecular FormulaC8H20N2O6S
Molecular Weight272.32 g/mol
Exact Mass272.10
IUPAC Nameazanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate
SMILESC=C(C)C(=O)OCCNC.COS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C7H13NO2.CH4O4S.H3N/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);1H3
InChIKeyDCIYTTOUOIYYDH-UHFFFAOYSA-N
XLogP-0.21
TPSA141.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate?
The IUPAC name of azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate (CID 88637119) is azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate.
What is the SMILES notation for azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate?
The canonical SMILES for azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate is C=C(C)C(=O)OCCNC.COS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate?
The InChIKey is DCIYTTOUOIYYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.CH4O4S.H3N/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);1H3.
What are the key properties of azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate?
azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate has a molecular weight of 272.32 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;2-(methylamino)ethyl 2-methylprop-2-enoate;methyl sulfate is sourced from PubChem (CID 88637119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).