[2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate

C16H34N2O5S — CID 87943540

IUPAC[2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate
SMILESC=C(C)C(=O)NCC(C)(C)C[N+](CC)(CC)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C15H30N2O.CH4O4S/c1-8-17(9-2,10-3)12-15(6,7)11-16-14(18)13(4)5;1-5-6(2,3)4/h4,8-12H2,1-3,5-7H3;1H3,(H,2,3,4)
InChIKeyZJRNQGUPSQIFFQ-UHFFFAOYSA-N
MW366.52 g/mol
LogP1.67
Rot. Bonds9

About [2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate

[2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate (PubChem CID 87943540) has the molecular formula C16H34N2O5S and a molecular weight of 366.52 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate
PubChem CID87943540
Molecular FormulaC16H34N2O5S
Molecular Weight366.52 g/mol
Exact Mass366.22
IUPAC Name[2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate
SMILESC=C(C)C(=O)NCC(C)(C)C[N+](CC)(CC)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C15H30N2O.CH4O4S/c1-8-17(9-2,10-3)12-15(6,7)11-16-14(18)13(4)5;1-5-6(2,3)4/h4,8-12H2,1-3,5-7H3;1H3,(H,2,3,4)
InChIKeyZJRNQGUPSQIFFQ-UHFFFAOYSA-N
XLogP1.67
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.52
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl 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

bis(triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium);sulfate
CID 139839973
N-(2,2-dimethylhexyl)-2-methylprop-2-enamide
CID 129167634
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylprop-2-enamide
CID 3018570
triethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 18000449
3-[(2-methylprop-2-enoylamino)methyl-dipropylazaniumyl]propane-1-sulfonate
CID 134346443
N-[2-(tert-butylamino)-3-(2-methylprop-2-enoylamino)-2-[(2-methylprop-2-enoylamino)methyl]propyl]-2-methylprop-2-enamide
CID 58422255
N-(2-amino-2-methylpropyl)-2-methylprop-2-enamide;2-methylprop-2-enoic acid
CID 159640819
(3-hydroxy-2,2-dimethylpropyl)-trimethylazanium;methyl sulfate
CID 157250769
hydrogen sulfate;trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium
CID 118388929
N-butyl-2-methylprop-2-enamide;bis(N,N-dimethylmethanamine);methyl hydrogen sulfate
CID 173048694
3-[(2-methylprop-2-enoylamino)methyl]pentan-3-ylphosphonic acid
CID 87115726
magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)
CID 122612533

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate?
The IUPAC name of [2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate (CID 87943540) is [2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate is C=C(C)C(=O)NCC(C)(C)C[N+](CC)(CC)CC.COS(=O)(=O)[O-].
What is the InChIKey of [2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate?
The InChIKey is ZJRNQGUPSQIFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O.CH4O4S/c1-8-17(9-2,10-3)12-15(6,7)11-16-14(18)13(4)5;1-5-6(2,3)4/h4,8-12H2,1-3,5-7H3;1H3,(H,2,3,4).
What are the key properties of [2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate?
[2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate has a molecular weight of 366.52 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylprop-2-enoylamino)propyl]-triethylazanium;methyl sulfate is sourced from PubChem (CID 87943540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).