Record Information |
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Version | 1.0 |
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Creation Date | 2016-06-03 13:34:34 UTC |
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Update Date | 2016-11-09 01:23:23 UTC |
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Accession Number | CHEM045676 |
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Identification |
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Common Name | bisdequalinium |
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Class | Small Molecule |
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Description | Not Available |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Not Available |
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Chemical Formula | C40H58N4 |
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Average Molecular Mass | 594.931 g/mol |
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Monoisotopic Mass | 594.465 g/mol |
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CAS Registry Number | 16776-40-2 |
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IUPAC Name | 39,42-dimethyl-1,12,20,31-tetraazapentacyclo[30.6.2.2^{12,19}.0^{13,18}.0^{33,38}]dotetraconta-13,15,17,19,31,33,35,37,39,41-decaene-20,31-diium |
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Traditional Name | 39,42-dimethyl-1,12,20,31-tetraazapentacyclo[30.6.2.2^{12,19}.0^{13,18}.0^{33,38}]dotetraconta-13,15,17,19,31,33,35,37,39,41-decaene-20,31-diium |
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SMILES | CC1=CC2=[NH+]CCCCCCCCCC[NH+]=C3C=C(C)N(CCCCCCCCCCN1C1=CC=CC=C21)C1=CC=CC=C31 |
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InChI Identifier | InChI=1S/C40H56N4/c1-33-31-37-35-23-15-17-25-39(35)43(33)29-21-13-9-5-6-10-14-22-30-44-34(2)32-38(36-24-16-18-26-40(36)44)42-28-20-12-8-4-3-7-11-19-27-41-37/h15-18,23-26,31-32H,3-14,19-22,27-30H2,1-2H3/p+2 |
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InChI Key | ZFWYZPJOMMIRAM-UHFFFAOYSA-P |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Quinolines and derivatives |
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Sub Class | Aminoquinolines and derivatives |
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Direct Parent | 4-aminoquinolines |
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Alternative Parents | |
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Substituents | - 4-aminoquinoline
- Secondary aliphatic/aromatic amine
- Methylpyridine
- Pyridine
- Pyridinium
- Benzenoid
- Heteroaromatic compound
- Azacycle
- Secondary amine
- Organonitrogen compound
- Organic nitrogen compound
- Amine
- Hydrocarbon derivative
- Organopnictogen compound
- Organic cation
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Not Available |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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FooDB ID | Not Available |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | Not Available |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 159796 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | Not Available |
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