| Sonrisas canónicas | CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5 |
|---|---|
| IUPAC Name | 2-butyl-3-[[2,3,5,6-tetradeuterio-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one |
| InChIKey | YOSHYTLCDANDAN-WQKXEYJYSA-N |
| INCHI | 1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)/i11D,12D,13D,14D |
| Isómeros SMILES | [2H]C1=C(C(=C(C(=C1CN2C(=NC3(C2=O)CCCC3)CCCC)[2H])[2H])C4=CC=CC=C4C5=NNN=N5)[2H] |
| Peso molecular | 432.55 |
| Reaxy-Rn | 7954801 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7954801&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Clase | Benzene and substituted derivatives |
| Subclass | Biphenyls and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Biphenyls and derivatives |
| Alternative Parents | Phenyltetrazoles and derivatives Alpha amino acids and derivatives Imidazolinones Heteroaromatic compounds Tertiary amines Propargyl-type 1,3-dipolar organic compounds Carboximidamides Carboxamidines Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Biphenyl - Phenyltetrazole - Alpha-amino acid or derivatives - Imidazolinone - Azole - Heteroaromatic compound - 2-imidazoline - Tetrazole - Amino acid or derivatives - Tertiary amine - Amidine - Carboxylic acid amidine - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Organic nitrogen compound - Amine - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Aromatic heteropolycyclic compound |
| Descripción | This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. |
| External Descriptors | Not available |
| Punto de fusión (°C) | >180° C (dec.) |
|---|---|
| Peso molecular | 432.600 g/mol |
| XLogP3 | 4.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 7 |
| Exact Mass | 432.258 Da |
| Monoisotopic Mass | 432.258 Da |
| Topological Polar Surface Area | 87.100 Ų |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Complexity | 682.000 |
| Isotope Atom Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
