-
Name
PYRIDINIUM, 3,3′-(2-METHYLTEREPHTHALO-YLBIS(IMINO-p-PHENYLENECARBONYLIM-INO))BIS(1-PROPYL)-, DI-p-TOLUENE SULFONATE
- EINECS
- CAS No. 16760-23-9
- Density g/cm3
- Solubility
- Melting Point
- Formula C39H40N6O4•2C7H7O3S
- Boiling Point °Cat760mmHg
- Molecular Weight 999.25
- Flash Point °C
- Transport Information
- Appearance
- Safety Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-propyl-, di-p-toluenesulfonate Chemical Properties
Molecule structure of Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-propyl-, di-p-toluenesulfonate (CAS NO.16760-23-9):
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IUPAC Name: 4-Methylbenzenesulfonate;2-methyl-1-N,4-N-bis[4-[(1-propylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Molecular Weight: 999.16006 g/mol
Molecular Formula: C53H54N6O10S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 12
Tautomer Count: 49
Exact Mass: 998.334283
MonoIsotopic Mass: 998.334283
Topological Polar Surface Area: 239
Heavy Atom Count: 71
Complexity: 1280
Canonical SMILES: CCC[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C=C4)C(=O)NC5=C[N+](=CC=C5)CCC)C.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]
InChI: InChI=1S/C39H38N6O4.2C7H8O3S/c1-4-20-44-22-6-8-33(25-44)42-36(46)28-10-15-31(16-11-28)40-38(48)30-14-19-35(27(3)24-30)39(49)41-32-17-12-29(13-18-32)37(47)43-34-9-7-23-45(26-34)21-5-2;2*1-6-2-4-7(5-3-6)11(8,9)10/h6-19,22-26H,4-5,20-21H2,1-3H3,(H2-2,40,41,42,43,46,47,48,49);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-propyl-, di-p-toluenesulfonate (CAS NO.16760-23-9): NKGQYUUHPUXQAL-UHFFFAOYSA-N
Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-propyl-, di-p-toluenesulfonate Toxicity Data With Reference
| 1. | dnd-mus:lym 1200 nmol/L | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. | ||
| 2. | ipr-mus LD10:30 mg/kg | JMCMAR Journal of Medicinal Chemistry. 22 (1979),134. |
Pyridinium, 3,3'-(2-methylterephthaloylbis(imino-p-phenylenecarbonylimino))bis(1-propyl-, di-p-toluenesulfonate Safety Profile
Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of NOx and SOx.
Related Products
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