sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate

C9H14NNaO4S — CID 175518990

IUPACsodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate
SMILESC=CCC(=C)C(N)=O.C=CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H9NO.C3H6O3S.Na/c1-3-4-5(2)6(7)8;1-2-3-7(4,5)6;/h3H,1-2,4H2,(H2,7,8);2H,1,3H2,(H,4,5,6);/q;;+1/p-1
InChIKeyVYVVVSWHBJFFGN-UHFFFAOYSA-M
MW255.27 g/mol
LogP-2.67
Rot. Bonds5

About sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate

sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate (PubChem CID 175518990) has the molecular formula C9H14NNaO4S and a molecular weight of 255.27 g/mol. Its IUPAC name is sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate.

Molecular Properties

Compound Namesodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate
PubChem CID175518990
Molecular FormulaC9H14NNaO4S
Molecular Weight255.27 g/mol
Exact Mass255.05
IUPAC Namesodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate
SMILESC=CCC(=C)C(N)=O.C=CCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C6H9NO.C3H6O3S.Na/c1-3-4-5(2)6(7)8;1-2-3-7(4,5)6;/h3H,1-2,4H2,(H2,7,8);2H,1,3H2,(H,4,5,6);/q;;+1/p-1
InChIKeyVYVVVSWHBJFFGN-UHFFFAOYSA-M
XLogP-2.67
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-2.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate?
The IUPAC name of sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate (CID 175518990) is sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate.
What is the SMILES notation for sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate?
The canonical SMILES for sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate is C=CCC(=C)C(N)=O.C=CCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate?
The InChIKey is VYVVVSWHBJFFGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9NO.C3H6O3S.Na/c1-3-4-5(2)6(7)8;1-2-3-7(4,5)6;/h3H,1-2,4H2,(H2,7,8);2H,1,3H2,(H,4,5,6);/q;;+1/p-1.
What are the key properties of sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate?
sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate has a molecular weight of 255.27 g/mol, XLogP of -2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-methylidenepent-4-enamide;prop-2-ene-1-sulfonate is sourced from PubChem (CID 175518990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).