PENTASODIUM DIETHYLENETRIAMINEPENTAACETATE
General Information
| Mainterm | PENTASODIUM DIETHYLENETRIAMINEPENTAACETATE |
| CAS Reg.No.(or other ID) | 140-01-2 |
| Regnum |
175.105 176.150 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8779 |
| IUPAC Name | pentasodium;2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate |
| InChI | InChI=1S/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;/q;5*+1/p-5 |
| InChI Key | LQPLDXQVILYOOL-UHFFFAOYSA-I |
| Canonical SMILES | C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+] |
| Molecular Formula | C14H18N3Na5O10 |
| Wikipedia | pentasodium pentetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 503.258 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 13 |
| Rotatable Bond Count | 11 |
| Complexity | 454.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B z P D A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H g A A A A A A A A D B g A Q A C A M A A A A I A A C Q C A A A A A A A A A A A A A C I A A A C Q A A A A C A Q A A A A A A C Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 210.0 |
| Monoisotopic Mass | 503.048 |
| Exact Mass | 503.048 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 6 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Pentacarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Pentacarboxylic acids and derivatives |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Pentacarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Amino acid or derivatives - Carboxylic acid salt - Amino acid - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid - Organic alkali metal salt - Organic sodium salt - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Carbonyl group - Organopnictogen compound - Amine - Organic oxygen compound - Organic zwitterion - Organic salt - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups. |
From ClassyFire