sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride

C16H21N2NaO9S — CID 175215702

IUPACsodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride
SMILESO=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1.O=C1CC(S(=O)(=O)O)C(=O)N1.[H-].[Na+]
InChIInChI=1S/C12H15NO4.C4H5NO5S.Na.H/c14-9-4-5-10(15)13(9)8-12(11(16)17)6-2-1-3-7-12;6-3-1-2(4(7)5-3)11(8,9)10;;/h4-5H,1-3,6-8H2,(H,16,17);2H,1H2,(H,5,6,7)(H,8,9,10);;/q;;+1;-1
InChIKeyDGCJWOVWAPIOPT-UHFFFAOYSA-N
MW440.41 g/mol
LogP-3.65
Rot. Bonds4

About sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride

sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride (PubChem CID 175215702) has the molecular formula C16H21N2NaO9S and a molecular weight of 440.41 g/mol. Its IUPAC name is sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride.

Molecular Properties

Compound Namesodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride
PubChem CID175215702
Molecular FormulaC16H21N2NaO9S
Molecular Weight440.41 g/mol
Exact Mass440.09
IUPAC Namesodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride
SMILESO=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1.O=C1CC(S(=O)(=O)O)C(=O)N1.[H-].[Na+]
InChIInChI=1S/C12H15NO4.C4H5NO5S.Na.H/c14-9-4-5-10(15)13(9)8-12(11(16)17)6-2-1-3-7-12;6-3-1-2(4(7)5-3)11(8,9)10;;/h4-5H,1-3,6-8H2,(H,16,17);2H,1H2,(H,5,6,7)(H,8,9,10);;/q;;+1;-1
InChIKeyDGCJWOVWAPIOPT-UHFFFAOYSA-N
XLogP-3.65
TPSA175.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 5-3.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride?
The IUPAC name of sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride (CID 175215702) is sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride.
What is the SMILES notation for sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride?
The canonical SMILES for sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride is O=C1C=CC(=O)N1CC1(C(=O)O)CCCCC1.O=C1CC(S(=O)(=O)O)C(=O)N1.[H-].[Na+].
What is the InChIKey of sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride?
The InChIKey is DGCJWOVWAPIOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C4H5NO5S.Na.H/c14-9-4-5-10(15)13(9)8-12(11(16)17)6-2-1-3-7-12;6-3-1-2(4(7)5-3)11(8,9)10;;/h4-5H,1-3,6-8H2,(H,16,17);2H,1H2,(H,5,6,7)(H,8,9,10);;/q;;+1;-1.
What are the key properties of sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride?
sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride has a molecular weight of 440.41 g/mol, XLogP of -3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,5-dioxopyrrolidine-3-sulfonic acid;1-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexane-1-carboxylic acid;hydride is sourced from PubChem (CID 175215702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).