sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

C18H30N3NaO6S — CID 173292987

IUPACsodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)N(C)C.C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C=CN1CCCC1=O.[Na+]
InChIInChI=1S/C7H13NO4S.C6H9NO.C5H9NO.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-7-5-3-4-6(7)8;1-4-5(7)6(2)3;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2;4H,1H2,2-3H3;/q;;;+1/p-1
InChIKeyTUNBXGSANQQXJG-UHFFFAOYSA-M
MW439.51 g/mol
LogP-2.37
Rot. Bonds6

About sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate

sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (PubChem CID 173292987) has the molecular formula C18H30N3NaO6S and a molecular weight of 439.51 g/mol. Its IUPAC name is sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
PubChem CID173292987
Molecular FormulaC18H30N3NaO6S
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Namesodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
SMILESC=CC(=O)N(C)C.C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C=CN1CCCC1=O.[Na+]
InChIInChI=1S/C7H13NO4S.C6H9NO.C5H9NO.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-7-5-3-4-6(7)8;1-4-5(7)6(2)3;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2;4H,1H2,2-3H3;/q;;;+1/p-1
InChIKeyTUNBXGSANQQXJG-UHFFFAOYSA-M
XLogP-2.37
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 5-2.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate (CID 173292987) is sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is C=CC(=O)N(C)C.C=CC(=O)NC(C)(C)CS(=O)(=O)[O-].C=CN1CCCC1=O.[Na+].
What is the InChIKey of sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
The InChIKey is TUNBXGSANQQXJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S.C6H9NO.C5H9NO.Na/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-2-7-5-3-4-6(7)8;1-4-5(7)6(2)3;/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);2H,1,3-5H2;4H,1H2,2-3H3;/q;;;+1/p-1.
What are the key properties of sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate?
sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate has a molecular weight of 439.51 g/mol, XLogP of -2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N,N-dimethylprop-2-enamide;1-ethenylpyrrolidin-2-one;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 173292987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).