sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate

C7H14NNaO5S — CID 23683370

IUPACsodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
SMILESC=CC(=O)NC(C)CC.O=S(=O)([O-])O.[Na+]
InChIInChI=1S/C7H13NO.Na.H2O4S/c1-4-6(3)8-7(9)5-2;;1-5(2,3)4/h5-6H,2,4H2,1,3H3,(H,8,9);;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyDUJZNVXTIYHEGZ-UHFFFAOYSA-M
MW247.25 g/mol
LogP-2.90
Rot. Bonds3

About sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate

sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate (PubChem CID 23683370) has the molecular formula C7H14NNaO5S and a molecular weight of 247.25 g/mol. Its IUPAC name is sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate.

Molecular Properties

Compound Namesodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
PubChem CID23683370
Molecular FormulaC7H14NNaO5S
Molecular Weight247.25 g/mol
Exact Mass247.05
IUPAC Namesodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate
SMILESC=CC(=O)NC(C)CC.O=S(=O)([O-])O.[Na+]
InChIInChI=1S/C7H13NO.Na.H2O4S/c1-4-6(3)8-7(9)5-2;;1-5(2,3)4/h5-6H,2,4H2,1,3H3,(H,8,9);;(H2,1,2,3,4)/q;+1;/p-1
InChIKeyDUJZNVXTIYHEGZ-UHFFFAOYSA-M
XLogP-2.90
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-2.90
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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

2-(prop-2-enoylamino)butane-1-sulfonate
CID 19690629
N-[(2S)-1-sulfamoylpropan-2-yl]prop-2-enamide
CID 167837204
potassium 1-(prop-2-enoylamino)ethanesulfonate
CID 87553274
sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate
CID 139819058
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
(E)-N-[(2R)-butan-2-yl]but-2-enamide
CID 55299648
N-(4-amino-4-ethylhexan-2-yl)prop-2-enamide
CID 88844462
N-(1-aminopropan-2-yl)prop-2-enamide;hydrobromide
CID 175039134
sodium N-propan-2-ylprop-2-enamide
CID 19004870
bis(prop-2-enoylamino)methanesulfonate
CID 140789014
sodium 1-(prop-2-enoylamino)tetradecane-1-sulfonate
CID 141482595
N-[(2S)-1-methoxypropan-2-yl]prop-2-enamide
CID 118137430

Frequently Asked Questions

What is the IUPAC name of sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate?
The IUPAC name of sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate (CID 23683370) is sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate.
What is the SMILES notation for sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate?
The canonical SMILES for sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate is C=CC(=O)NC(C)CC.O=S(=O)([O-])O.[Na+].
What is the InChIKey of sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate?
The InChIKey is DUJZNVXTIYHEGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO.Na.H2O4S/c1-4-6(3)8-7(9)5-2;;1-5(2,3)4/h5-6H,2,4H2,1,3H3,(H,8,9);;(H2,1,2,3,4)/q;+1;/p-1.
What are the key properties of sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate?
sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate has a molecular weight of 247.25 g/mol, XLogP of -2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-butan-2-ylprop-2-enamide;hydrogen sulfate is sourced from PubChem (CID 23683370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).