Isometamidium
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Basic Info
| Common Name | Isometamidium(F05817) |
| 2D Structure | |
| FRCD ID | F05817 |
| CAS Number | 20438-03-3 |
| PubChem CID | 72452 |
| Formula | C28H26N7+ |
| IUPAC Name | 3-[2-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)iminohydrazinyl]benzenecarboximidamide |
| InChI Key | UGKOYGZYLRKTJH-UHFFFAOYSA-O |
| InChI | InChI=1S/C28H25N7/c1-2-35-26-16-20(29)11-13-24(26)23-14-12-22(17-25(23)27(35)18-7-4-3-5-8-18)33-34-32-21-10-6-9-19(15-21)28(30)31/h3-17,29H,2H2,1H3,(H4,30,31,32,33)/p+1 |
| Canonical SMILES | CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N |
| Isomeric SMILES | CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N=NNC5=CC=CC(=C5)C(=N)N)N |
| Synonyms |
Isometamidium
Samorin
UNII-S9HA0WUW3H
S9HA0WUW3H
20438-03-3
ISMM
AC1L2I3S
AC1Q1U8Y
SCHEMBL913500
CHEMBL2111043
|
| Classifies |
Veterinary Drug
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organoheterocyclic compounds |
| Class | Quinolines and derivatives |
| Subclass | Phenylquinolines |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylquinolines |
| Alternative Parents |
|
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phenylquinoline - Benzoquinoline - Phenanthridine - 2-phenylpyridine - Aminoquinoline - Isoquinoline - Phenylhydrazine - Monocyclic benzene moiety - Benzenoid - Pyridine - Pyridinium - Heteroaromatic compound - Azacycle - Carboxylic acid amidine - Amidine - Carboximidamide - Amine - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Primary amine - Organic nitrogen compound - Organic cation - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 460.565 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 6 |
| Complexity | 735 |
| Monoisotopic Mass | 460.225 |
| Exact Mass | 460.225 |
| XLogP | 5.9 |
| Formal Charge | 1 |
| Heavy Atom Count | 35 |
| 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 | 1 |
MRLs
| Food | Product Code | Country | MRLs | Application Date | Notes |
|---|---|---|---|---|---|
| Cattle,Edible Offal | Japan | 0.5ppm | |||
| Milk | Japan | 0.10ppm | |||
| Cattle,Kidney | Japan | 1.0ppm | |||
| Cattle,Liver | Japan | 0.50ppm | |||
| Cattle,Fat | Japan | 0.10ppm | |||
| Cattle,Muscle | Japan | 0.10ppm |