sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid

C18H20NNaO7S — CID 173065230

IUPACsodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(OCCCS(=O)(=O)O)c2)c(=O)[nH]1.[H-].[Na+]
InChIInChI=1S/C18H19NO7S.Na.H/c1-12-10-16(21)17(18(22)19-12)15(20)7-6-13-4-2-5-14(11-13)26-8-3-9-27(23,24)25;;/h2,4-7,10-11H,3,8-9H2,1H3,(H2,19,21,22)(H,23,24,25);;/q;+1;-1/b7-6+;;
InChIKeyUGENDABQEJWZIA-KMXZHCNGSA-N
MW417.42 g/mol
LogP-0.94
Rot. Bonds8

About sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid

sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid (PubChem CID 173065230) has the molecular formula C18H20NNaO7S and a molecular weight of 417.42 g/mol. Its IUPAC name is sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid
PubChem CID173065230
Molecular FormulaC18H20NNaO7S
Molecular Weight417.42 g/mol
Exact Mass417.09
IUPAC Namesodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid
SMILESCc1cc(O)c(C(=O)/C=C/c2cccc(OCCCS(=O)(=O)O)c2)c(=O)[nH]1.[H-].[Na+]
InChIInChI=1S/C18H19NO7S.Na.H/c1-12-10-16(21)17(18(22)19-12)15(20)7-6-13-4-2-5-14(11-13)26-8-3-9-27(23,24)25;;/h2,4-7,10-11H,3,8-9H2,1H3,(H2,19,21,22)(H,23,24,25);;/q;+1;-1/b7-6+;;
InChIKeyUGENDABQEJWZIA-KMXZHCNGSA-N
XLogP-0.94
TPSA133.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid 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-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 135555991
2-[3-[(1E,3E)-5-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-5-oxopenta-1,3-dienyl]phenoxy]acetic acid
CID 143583132
N-(cyanomethyl)-3-[3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzamide
CID 136650771
methyl 2-[4-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]-2-methylphenoxy]acetate
CID 135556004
3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one
CID 136500880
6-(3-formylphenoxy)hexane-1-sulfonic acid
CID 134562395
2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]butanedioic acid
CID 135555974
3-[4-[3-(4-ethoxy-3-hydroxyphenyl)prop-2-enoyl]-3-hydroxyphenoxy]propane-1-sulfonic acid
CID 57157663
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
1,5-bis(3-butoxyphenyl)penta-1,4-dien-3-one
CID 77385934
(E)-3-(3-butoxyphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 89063546
2-[3-[(E)-3-(4-hydroxy-2-oxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 54725032

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid?
The IUPAC name of sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid (CID 173065230) is sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid?
The canonical SMILES for sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid is Cc1cc(O)c(C(=O)/C=C/c2cccc(OCCCS(=O)(=O)O)c2)c(=O)[nH]1.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid?
The InChIKey is UGENDABQEJWZIA-KMXZHCNGSA-N. The full InChI is InChI=1S/C18H19NO7S.Na.H/c1-12-10-16(21)17(18(22)19-12)15(20)7-6-13-4-2-5-14(11-13)26-8-3-9-27(23,24)25;;/h2,4-7,10-11H,3,8-9H2,1H3,(H2,19,21,22)(H,23,24,25);;/q;+1;-1/b7-6+;;.
What are the key properties of sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid?
sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid has a molecular weight of 417.42 g/mol, XLogP of -0.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-[3-[(E)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-oxoprop-1-enyl]phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 173065230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).