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

C11H24N2O4S — CID 15271536

IUPAC2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C[N+](C)(C)C
InChIInChI=1S/C7H13NO4S.C4H12N/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-5(2,3)4/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1-4H3/q;+1/p-1
InChIKeyULEGCMPSTSKQKY-UHFFFAOYSA-M
MW280.39 g/mol
LogP-0.07
Rot. Bonds4

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

2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium (PubChem CID 15271536) has the molecular formula C11H24N2O4S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium.

Molecular Properties

Compound Name2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
PubChem CID15271536
Molecular FormulaC11H24N2O4S
Molecular Weight280.39 g/mol
Exact Mass280.15
IUPAC Name2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C[N+](C)(C)C
InChIInChI=1S/C7H13NO4S.C4H12N/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-5(2,3)4/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1-4H3/q;+1/p-1
InChIKeyULEGCMPSTSKQKY-UHFFFAOYSA-M
XLogP-0.07
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 5-0.07
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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Related Compounds

carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 154084381
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175771055
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
sodium 2-(but-3-enoylamino)-2-methylpropane-1-sulfonate
CID 140659924
lithium 3-methyl-3-(prop-2-enoylamino)butanoate
CID 175226947
trimethyl-[2-methyl-2-(prop-2-enoylamino)propyl]azanium chloride
CID 11775668

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium?
The IUPAC name of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium (CID 15271536) is 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium.
What is the SMILES notation for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium?
The canonical SMILES for 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium is C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C[N+](C)(C)C.
What is the InChIKey of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium?
The InChIKey is ULEGCMPSTSKQKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S.C4H12N/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-5(2,3)4/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1-4H3/q;+1/p-1.
What are the key properties of 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium?
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate;tetramethylazanium has a molecular weight of 280.39 g/mol, XLogP of -0.07, 4 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;tetramethylazanium is sourced from PubChem (CID 15271536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).