| Canonical Smiles | C1C(=NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-].C1C(=NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-])[O-].O.O.O.O.O.O.O.[Na+].[Na+] |
|---|---|
| IUPAC Name | disodium;3-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-oxo-4H-imidazol-5-olate;heptahydrate |
| InChIKey | LTWQNYPDAUSXBC-CDJGKPBYSA-L |
| INCHI | 1S/2C14H10N4O5.2Na.7H2O/c2*19-13-8-17(14(20)16-13)15-7-11-5-6-12(23-11)9-1-3-10(4-2-9)18(21)22;;;;;;;;;/h2*1-7H,8H2,(H,16,19,20);;;7*1H2/q;;2*+1;;;;;;;/p-2/b2*15-7+;;;;;;;;; |
| Isomeric SMILES | C1N(C(=O)N=C1[O-])/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-].C1N(C(=O)N=C1[O-])/N=C/C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-].O.O.O.O.O.O.O.[Na+].[Na+] |
| PubChem CID | 9568637 |
| Molecular Weight | 399.29 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives |
| Direct Parent | Alpha amino acids and derivatives |
| Alternative Parents | Nitrobenzenes Nitroaromatic compounds Imidazolinones Furans Heteroaromatic compounds N-acylimines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Hydrocarbon derivatives Organic sodium salts Organic zwitterions Carbonyl compounds Organopnictogen compounds |
| Molecular Framework | Not available |
| Substituents | Alpha-amino acid or derivatives - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Imidazolinone - Benzenoid - Furan - 2-imidazoline - Heteroaromatic compound - C-nitro compound - Organic nitro compound - N-acylimine - Oxacycle - Azacycle - Organic oxoazanium - Organic alkali metal salt - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Carbonyl group - Organic zwitterion - Organic sodium salt - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organic nitrogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof. |
| External Descriptors | hydrate |
| Molecular Weight | 798.600 g/mol |
|---|---|
| XLogP3 | |
| Hydrogen Bond Donor Count | 7 |
| Hydrogen Bond Acceptor Count | 19 |
| Rotatable Bond Count | 6 |
| Exact Mass | 798.168 Da |
| Monoisotopic Mass | 798.168 Da |
| Topological Polar Surface Area | 261.000 Ų |
| Heavy Atom Count | 55 |
| Formal Charge | 0 |
| Complexity | 536.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 2 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 2 |
| Covalently-Bonded Unit Count | 11 |
