azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

C7H16N2O4S — CID 6850854

IUPACazanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C7H13NO4S.H3N/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1H3
InChIKeyBQMNFPBUAQPINY-UHFFFAOYSA-N
MW224.28 g/mol
LogP-0.01
Rot. Bonds4

About azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (PubChem CID 6850854) has the molecular formula C7H16N2O4S and a molecular weight of 224.28 g/mol. Its IUPAC name is azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Nameazanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
PubChem CID6850854
Molecular FormulaC7H16N2O4S
Molecular Weight224.28 g/mol
Exact Mass224.08
IUPAC Nameazanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)[O-].[NH4+]
InChIInChI=1S/C7H13NO4S.H3N/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1H3
InChIKeyBQMNFPBUAQPINY-UHFFFAOYSA-N
XLogP-0.01
TPSA122.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-Acrylamido-2-methyl-1-propanesulfonic acid
CID 65360
Sodium acryloyldimethyltaurate
CID 23665719
Potassium 2-acrylamido-2-methylpropanesulfonate
CID 23663699
2-Methyl-2-(prop-2-enoylazaniumyl)propane-1-sulfonate
CID 177423934
Calcium 2-acrylamido-2-methylpropanesulfonate
CID 72941626
CID 13628857
CID 13628857
2-acrylamido-2-methylpropanesulfonic acid lithium salt
CID 72941599
CID 86598584
CID 86598584
CID 86598585
CID 86598585
Acrylamide 2-Acrylamido-2-Methyl Propyl Sulfonic Acid
CID 86735510
CID 159762582
CID 159762582
2-Methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;prop-2-enamide;prop-2-enoic acid
CID 161519139

Frequently Asked Questions

What is the IUPAC name of azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (CID 6850854) is azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].[NH4+].
What is the InChIKey of azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The InChIKey is BQMNFPBUAQPINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.H3N/c1-4-6(9)8-7(2,3)5-13(10,11)12;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1H3.
What are the key properties of azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate has a molecular weight of 224.28 g/mol, XLogP of -0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 6850854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).