dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate

C13H28N2O5S — CID 174689164

IUPACdimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate
SMILESC=C(C)C(=O)NC(C)[N+](C)(C)CCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C11H22N2O.C2H6O4S/c1-7-8-13(5,6)10(4)12-11(14)9(2)3;1-2-6-7(3,4)5/h10H,2,7-8H2,1,3-6H3;2H2,1H3,(H,3,4,5)
InChIKeySBSSECZZDGPUTJ-UHFFFAOYSA-N
MW324.44 g/mol
LogP0.99
Rot. Bonds7

About dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate

dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate (PubChem CID 174689164) has the molecular formula C13H28N2O5S and a molecular weight of 324.44 g/mol. Its IUPAC name is dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate.

Molecular Properties

Compound Namedimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate
PubChem CID174689164
Molecular FormulaC13H28N2O5S
Molecular Weight324.44 g/mol
Exact Mass324.17
IUPAC Namedimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate
SMILESC=C(C)C(=O)NC(C)[N+](C)(C)CCC.CCOS(=O)(=O)[O-]
InChIInChI=1S/C11H22N2O.C2H6O4S/c1-7-8-13(5,6)10(4)12-11(14)9(2)3;1-2-6-7(3,4)5/h10H,2,7-8H2,1,3-6H3;2H2,1H3,(H,3,4,5)
InChIKeySBSSECZZDGPUTJ-UHFFFAOYSA-N
XLogP0.99
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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'}

Analyze dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl 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

dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium
CID 140958393
ethyl sulfate;tetramethylphosphanium
CID 161050866
3-[3-(2-methylprop-2-enoylamino)butyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346514
ethyl 2-(2-methylprop-2-enoylamino)propanoate
CID 86135895
ethyl sulfate;triethyl-[1-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 140549168
ethyl sulfate;2-methylprop-2-enoate;bis(trimethylazanium)
CID 139795238
2-acetyloxyethyl(trimethyl)azanium;ethyl sulfate
CID 135203453
[2,3-dihydroxy-1-(2-methylprop-2-enoylamino)propyl]-dimethyl-propylazanium chloride
CID 88595619
bis(2-methylprop-2-enoylamino)methanesulfonate
CID 140789010
3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346443
potassium 1-(2-methylprop-2-enoylamino)propane-1-sulfonate
CID 87553000
ethyl sulfate;thulium(3+)
CID 25022214

Frequently Asked Questions

What is the IUPAC name of dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate?
The IUPAC name of dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate (CID 174689164) is dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate.
What is the SMILES notation for dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate?
The canonical SMILES for dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate is C=C(C)C(=O)NC(C)[N+](C)(C)CCC.CCOS(=O)(=O)[O-].
What is the InChIKey of dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate?
The InChIKey is SBSSECZZDGPUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O.C2H6O4S/c1-7-8-13(5,6)10(4)12-11(14)9(2)3;1-2-6-7(3,4)5/h10H,2,7-8H2,1,3-6H3;2H2,1H3,(H,3,4,5).
What are the key properties of dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate?
dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate has a molecular weight of 324.44 g/mol, XLogP of 0.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-(2-methylprop-2-enoylamino)ethyl]-propylazanium;ethyl sulfate is sourced from PubChem (CID 174689164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).