disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride

C16H20N2Na2O9S — CID 173370695

IUPACdisodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride
SMILESO=C1C=CC(=O)N1CC1CCC(C(=O)O)(N2C(=O)CC(S(=O)(=O)O)C2=O)CC1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C16H18N2O9S.2Na.2H/c19-11-1-2-12(20)17(11)8-9-3-5-16(6-4-9,15(23)24)18-13(21)7-10(14(18)22)28(25,26)27;;;;/h1-2,9-10H,3-8H2,(H,23,24)(H,25,26,27);;;;/q;2*+1;2*-1
InChIKeyLTIXANCBSDCOPP-UHFFFAOYSA-N
MW462.39 g/mol
LogP-6.83
Rot. Bonds5

About disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride

disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride (PubChem CID 173370695) has the molecular formula C16H20N2Na2O9S and a molecular weight of 462.39 g/mol. Its IUPAC name is disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride.

Molecular Properties

Compound Namedisodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride
PubChem CID173370695
Molecular FormulaC16H20N2Na2O9S
Molecular Weight462.39 g/mol
Exact Mass462.07
IUPAC Namedisodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride
SMILESO=C1C=CC(=O)N1CC1CCC(C(=O)O)(N2C(=O)CC(S(=O)(=O)O)C2=O)CC1.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C16H18N2O9S.2Na.2H/c19-11-1-2-12(20)17(11)8-9-3-5-16(6-4-9,15(23)24)18-13(21)7-10(14(18)22)28(25,26)27;;;;/h1-2,9-10H,3-8H2,(H,23,24)(H,25,26,27);;;;/q;2*+1;2*-1
InChIKeyLTIXANCBSDCOPP-UHFFFAOYSA-N
XLogP-6.83
TPSA166.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 5-6.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)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 disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride?
The IUPAC name of disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride (CID 173370695) is disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride.
What is the SMILES notation for disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride?
The canonical SMILES for disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride is O=C1C=CC(=O)N1CC1CCC(C(=O)O)(N2C(=O)CC(S(=O)(=O)O)C2=O)CC1.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride?
The InChIKey is LTIXANCBSDCOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O9S.2Na.2H/c19-11-1-2-12(20)17(11)8-9-3-5-16(6-4-9,15(23)24)18-13(21)7-10(14(18)22)28(25,26)27;;;;/h1-2,9-10H,3-8H2,(H,23,24)(H,25,26,27);;;;/q;2*+1;2*-1.
What are the key properties of disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride?
disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride has a molecular weight of 462.39 g/mol, XLogP of -6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[(2,5-dioxopyrrol-1-yl)methyl]-1-(2,5-dioxo-3-sulfopyrrolidin-1-yl)cyclohexane-1-carboxylic acid;hydride is sourced from PubChem (CID 173370695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).