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

C11H23NO6S — CID 87507066

IUPACdimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate
SMILESC=C(C)C(=O)OCC[NH+](C)C.CCCOS(=O)(=O)[O-]
InChIInChI=1S/C8H15NO2.C3H8O4S/c1-7(2)8(10)11-6-5-9(3)4;1-2-3-7-8(4,5)6/h1,5-6H2,2-4H3;2-3H2,1H3,(H,4,5,6)
InChIKeyKHUPYNZSCLSONO-UHFFFAOYSA-N
MW297.37 g/mol
LogP-0.88
Rot. Bonds7

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

dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate (PubChem CID 87507066) has the molecular formula C11H23NO6S and a molecular weight of 297.37 g/mol. Its IUPAC name is dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate.

Molecular Properties

Compound Namedimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate
PubChem CID87507066
Molecular FormulaC11H23NO6S
Molecular Weight297.37 g/mol
Exact Mass297.12
IUPAC Namedimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate
SMILESC=C(C)C(=O)OCC[NH+](C)C.CCCOS(=O)(=O)[O-]
InChIInChI=1S/C8H15NO2.C3H8O4S/c1-7(2)8(10)11-6-5-9(3)4;1-2-3-7-8(4,5)6/h1,5-6H2,2-4H3;2-3H2,1H3,(H,4,5,6)
InChIKeyKHUPYNZSCLSONO-UHFFFAOYSA-N
XLogP-0.88
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 5-0.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azane;propyl 2-methylprop-2-enoate
CID 172812841
2-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-propyl oxalate
CID 153485149
2-hydroxyethyl 2-methylprop-2-enoate sulfate
CID 20566074
propane;propyl 2-methylprop-2-enoate;yttrium
CID 158346337
1-[methyl-[3-(2-methylprop-2-enoyloxy)propyl]azaniumyl]propane-1-sulfonate
CID 168866214
2-(2-methylprop-2-enoyloxy)-N-(trifluoromethylsulfonyl)ethanamine oxide
CID 163681992
2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-dimethylazanium
CID 143475819
hexadecyl-methyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium bromide
CID 134305002
methanesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 159250913
hydrogen sulfate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 53470662
ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)
CID 139795238
(4-methyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 18739125

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate?
The IUPAC name of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate (CID 87507066) is dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate.
What is the SMILES notation for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate?
The canonical SMILES for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate is C=C(C)C(=O)OCC[NH+](C)C.CCCOS(=O)(=O)[O-].
What is the InChIKey of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate?
The InChIKey is KHUPYNZSCLSONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C3H8O4S/c1-7(2)8(10)11-6-5-9(3)4;1-2-3-7-8(4,5)6/h1,5-6H2,2-4H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate?
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate has a molecular weight of 297.37 g/mol, XLogP of -0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;propyl sulfate is sourced from PubChem (CID 87507066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).