bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate

C24H50N4O6S — CID 139839973

IUPACbis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate
SMILESC=C(C)C(=O)NCC[N+](CC)(CC)CC.C=C(C)C(=O)NCC[N+](CC)(CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H24N2O.H2O4S/c2*1-6-14(7-2,8-3)10-9-13-12(15)11(4)5;1-5(2,3)4/h2*4,6-10H2,1-3,5H3;(H2,1,2,3,4)
InChIKeyLMQVTWVCZITHOE-UHFFFAOYSA-N
MW522.75 g/mol
LogP1.77
Rot. Bonds14

About bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate

bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate (PubChem CID 139839973) has the molecular formula C24H50N4O6S and a molecular weight of 522.75 g/mol. Its IUPAC name is bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate.

Molecular Properties

Compound Namebis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate
PubChem CID139839973
Molecular FormulaC24H50N4O6S
Molecular Weight522.75 g/mol
Exact Mass522.35
IUPAC Namebis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate
SMILESC=C(C)C(=O)NCC[N+](CC)(CC)CC.C=C(C)C(=O)NCC[N+](CC)(CC)CC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C12H24N2O.H2O4S/c2*1-6-14(7-2,8-3)10-9-13-12(15)11(4)5;1-5(2,3)4/h2*4,6-10H2,1-3,5H3;(H2,1,2,3,4)
InChIKeyLMQVTWVCZITHOE-UHFFFAOYSA-N
XLogP1.77
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.75
LogP ≤ 51.77
H-Bond Donors ≤ 52
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'}

Analyze bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);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

triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 18000449
hydrogen sulfate;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 118388929
benzyl-diethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium bromide
CID 155773845
2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-propylprop-2-enamide;hydrochloride
CID 87485783
trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;hydroiodide
CID 118388931
dodecyl-diethyl-[3-(2-methylprop-2-enoylamino)propyl]azanium bromide
CID 139629172
2-[dimethyl-[3-(2-methylprop-2-enoylamino)propyl]azaniumyl]ethanesulfonate
CID 118856655
bis(trimethyl-[5-(2-methylprop-2-enoylamino)pent-2-enyl]azanium);sulfate
CID 175311291
carboxymethyl-ethyl-methyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 144752674
1-amino-2-[3-(2-methylprop-2-enoylamino)propylamino]-2-oxoethanesulfonate;tetrabutylazanium
CID 59653295
[2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate
CID 87943540

Frequently Asked Questions

What is the IUPAC name of bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate?
The IUPAC name of bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate (CID 139839973) is bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate.
What is the SMILES notation for bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate?
The canonical SMILES for bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate is C=C(C)C(=O)NCC[N+](CC)(CC)CC.C=C(C)C(=O)NCC[N+](CC)(CC)CC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate?
The InChIKey is LMQVTWVCZITHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H24N2O.H2O4S/c2*1-6-14(7-2,8-3)10-9-13-12(15)11(4)5;1-5(2,3)4/h2*4,6-10H2,1-3,5H3;(H2,1,2,3,4).
What are the key properties of bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate?
bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate has a molecular weight of 522.75 g/mol, XLogP of 1.77, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate is sourced from PubChem (CID 139839973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).