sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate

C7H12NNaO4S — CID 141373046

IUPACsodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate
SMILESC=CC(=O)C(C)(N(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H13NO4S.Na/c1-5-6(9)7(2,8(3)4)13(10,11)12;/h5H,1H2,2-4H3,(H,10,11,12);/q;+1/p-1
InChIKeyWELPQOFCQBNMHI-UHFFFAOYSA-M
MW229.23 g/mol
LogP-3.43
Rot. Bonds4

About sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate

sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate (PubChem CID 141373046) has the molecular formula C7H12NNaO4S and a molecular weight of 229.23 g/mol. Its IUPAC name is sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate.

Molecular Properties

Compound Namesodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate
PubChem CID141373046
Molecular FormulaC7H12NNaO4S
Molecular Weight229.23 g/mol
Exact Mass229.04
IUPAC Namesodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate
SMILESC=CC(=O)C(C)(N(C)C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C7H13NO4S.Na/c1-5-6(9)7(2,8(3)4)13(10,11)12;/h5H,1H2,2-4H3,(H,10,11,12);/q;+1/p-1
InChIKeyWELPQOFCQBNMHI-UHFFFAOYSA-M
XLogP-3.43
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-3.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-oxopent-4-ene-2-sulfonic acid
CID 140997658
4-[amino(methyl)amino]-4-methylpent-1-en-3-one
CID 174600762
4,4-difluoropent-1-en-3-one
CID 89392918
2,2-dimethyl-3-oxopent-4-ene-1-sulfonic acid
CID 18324556
CID 172770714
CID 172770714
prop-2-enoate sulfate
CID 18971000
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751
disodium;prop-1-ene;sulfate
CID 172734907
azane;2-(dimethylamino)-2-sulfopropanoic acid;methane
CID 174763177
N-(1,1-dihydroxyethyl)-N-methylprop-2-enamide
CID 87731814
N,N-dimethylmethanamine;silicon(4+);trifluoromethanesulfonate
CID 171924337
[3-amino-1,1-di(prop-2-enoyloxy)propyl] prop-2-enoate;2-(dimethylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
CID 174763518

Frequently Asked Questions

What is the IUPAC name of sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate?
The IUPAC name of sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate (CID 141373046) is sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate.
What is the SMILES notation for sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate?
The canonical SMILES for sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate is C=CC(=O)C(C)(N(C)C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate?
The InChIKey is WELPQOFCQBNMHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13NO4S.Na/c1-5-6(9)7(2,8(3)4)13(10,11)12;/h5H,1H2,2-4H3,(H,10,11,12);/q;+1/p-1.
What are the key properties of sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate?
sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate has a molecular weight of 229.23 g/mol, XLogP of -3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(dimethylamino)-3-oxopent-4-ene-2-sulfonate is sourced from PubChem (CID 141373046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).