2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium

C15H32N2O4S — CID 15271537

IUPAC2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C7H13NO4S/c1-5-9(6-2,7-3)8-4;1-4-6(9)8-7(2,3)5-13(10,11)12/h5-8H2,1-4H3;4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)/q+1;/p-1
InChIKeyHSDJRQUERSGFRL-UHFFFAOYSA-M
MW336.50 g/mol
LogP1.50
Rot. Bonds8

About 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium

2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium (PubChem CID 15271537) has the molecular formula C15H32N2O4S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium.

Molecular Properties

Compound Name2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium
PubChem CID15271537
Molecular FormulaC15H32N2O4S
Molecular Weight336.50 g/mol
Exact Mass336.21
IUPAC Name2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].CC[N+](CC)(CC)CC
InChIInChI=1S/C8H20N.C7H13NO4S/c1-5-9(6-2,7-3)8-4;1-4-6(9)8-7(2,3)5-13(10,11)12/h5-8H2,1-4H3;4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)/q+1;/p-1
InChIKeyHSDJRQUERSGFRL-UHFFFAOYSA-M
XLogP1.50
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium?
The IUPAC name of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium (CID 15271537) is 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium.
What is the SMILES notation for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium?
The canonical SMILES for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium is C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].CC[N+](CC)(CC)CC.
What is the InChIKey of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium?
The InChIKey is HSDJRQUERSGFRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H20N.C7H13NO4S/c1-5-9(6-2,7-3)8-4;1-4-6(9)8-7(2,3)5-13(10,11)12/h5-8H2,1-4H3;4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)/q+1;/p-1.
What are the key properties of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium?
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium has a molecular weight of 336.50 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetraethylazanium is sourced from PubChem (CID 15271537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).