Basic information
- Name:
Quinolinium,1,1'-[(1,4-dioxo-1,4-butanediyl)bis(oxy-2,1-ethanediyl)]bis-, diiodide (9CI)
- CAS No.:
56583-56-3
- Molecular Structure:
![Molecular Structure of 56583-56-3 (Quinolinium,1,1'-[(1,4-dioxo-1,4-butanediyl)bis(oxy-2,1-ethanediyl)]bis-, diiodide (9CI))](http://www.lookchem.com/300w/2010/0622/56583-56-3.jpg)
- Formula:
- C26H26 N2 O4 . 2 I
- Molecular Weight:
- 684.34
- Synonyms:
- Chinotilin;Khinotilin; Quinotilin; Quinotiline
- Density:
- g/cm3
- Boiling Point:
- °Cat760mmHg
- Flash Point:
- °C
- Safety Description:
- Poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx and I−. Details
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Chemistry
Molecule structure of Khinotilin (CAS NO.56583-56-3) :
IUPAC Name: bis(2-quinolin-1-ium-1-ylethyl) butanedioate diiodide
Molecular Weight: 684.30458 g/mol
Molecular Formula: C26H26I2N2O4
H-Bond Acceptor: 6
Rotatable Bond Count: 11
Exact Mass: 683.998193
MonoIsotopic Mass: 683.998193
Topological Polar Surface Area: 60.4
Heavy Atom Count: 34
Complexity: 561
Canonical SMILES: C1=CC=C2C(=C1)C=CC=[N+]2CCOC(=O)CCC(=O)OCC[N+]3=CC=CC4=CC=CC=C43.[I-].
[I-]
InChI: InChI=1S/C26H26N2O4.2HI/c29-25(31-19-17-27-15-5-9-21-7-1-3-11-23(21)27)13-14-26(30)32-20-18-28-16-6-10-22-8-2-4-12-24(22)28;;/h1-12,15-16H,13-14,17-20H2;2*1H/q+2;;/p-2
InChIKey of Khinotilin (CAS NO.56583-56-3) : XCDOBHBOUQWENI-UHFFFAOYSA-L
Toxicity Data With Reference
| 1. | orl-mus LD50:320 mg/kg | EKFMA7 Eksperimental’naya i Klinicheskaya Farmakoterapiya. 11 (1982),111. | ||
| 2. | ipr-mus LD50:5600 µg/kg | EKFMA7 Eksperimental’naya i Klinicheskaya Farmakoterapiya. 11 (1982),111. | ||
| 3. | ivn-mus LD50:2200 µg/kg | PCJOAU Pharmaceutical Chemistry Journal (English Translation). Translation of KHFZAN. 16 (1982),164. |
Safety Profile
Poison by ingestion, intravenous, and intraperitoneal routes. When heated to decomposition it emits toxic fumes of NOx and I−.
Specification
Khinotilin (CAS NO.56583-56-3) is also called Chinotilin ; Quinotiline ; Quinolinium, 1,1'-((1,4-dioxo-1,4-butanediyl)bis(oxy-2,1-ethanediyl))bis-, diiodide .