3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C16H29NO7S — CID 126739957

IUPAC3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCCCS(=O)(=O)[O-].C=C(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C9H18NO2.C7H12O5S/c1-8(2)9(11)12-7-6-10(3,4)5;1-6(2)7(8)12-4-3-5-13(9,10)11/h1,6-7H2,2-5H3;1,3-5H2,2H3,(H,9,10,11)/q+1;/p-1
InChIKeyFWZZJOHIMHYIHF-UHFFFAOYSA-M
MW379.48 g/mol
LogP0.85
Rot. Bonds9

About 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 126739957) has the molecular formula C16H29NO7S and a molecular weight of 379.48 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID126739957
Molecular FormulaC16H29NO7S
Molecular Weight379.48 g/mol
Exact Mass379.17
IUPAC Name3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCCCS(=O)(=O)[O-].C=C(C)C(=O)OCC[N+](C)(C)C
InChIInChI=1S/C9H18NO2.C7H12O5S/c1-8(2)9(11)12-7-6-10(3,4)5;1-6(2)7(8)12-4-3-5-13(9,10)11/h1,6-7H2,2-5H3;1,3-5H2,2H3,(H,9,10,11)/q+1;/p-1
InChIKeyFWZZJOHIMHYIHF-UHFFFAOYSA-M
XLogP0.85
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 50.85
H-Bond Donors ≤ 50
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium 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

4-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]butane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate
CID 160964800
6-(2-methylprop-2-enoyloxy)hexane-1-sulfonate
CID 140800705
butyl 2-methylprop-2-enoate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 87942393
3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propane-1-sulfonate;3-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]propanoate
CID 160767943
2-methylprop-2-enamide;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;chloride
CID 6455489
methyl sulfite;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 139835753
2-[dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azaniumyl]ethanesulfonate;dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]-(4-sulfobutyl)azanium
CID 157176780
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
chloroethane;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 19391993
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334
azane;trimethyl-[3-(2-methylprop-2-enoyloxy)propyl]azanium;iodide;hydroiodide
CID 174627392
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;tributyl(hexyl)phosphanium
CID 161217318

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 126739957) is 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCCCS(=O)(=O)[O-].C=C(C)C(=O)OCC[N+](C)(C)C.
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is FWZZJOHIMHYIHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18NO2.C7H12O5S/c1-8(2)9(11)12-7-6-10(3,4)5;1-6(2)7(8)12-4-3-5-13(9,10)11/h1,6-7H2,2-5H3;1,3-5H2,2H3,(H,9,10,11)/q+1;/p-1.
What are the key properties of 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 379.48 g/mol, XLogP of 0.85, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)propane-1-sulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 126739957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).