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Pyridinium, 3,3'-(bicyclo(2.2.2)octane-1,4-diylbis(carbonylimino-4,1-phenylenecarbonylimino))bis(1-propyl-, salt with 4-methylbenzenesulfonic acid (1:2)

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Name

Pyridinium, 3,3'-(bicyclo(2.2.2)octane-1,4-diylbis(carbonylimino-4,1-phenylenecarbonylimino))bis(1-propyl-, salt with 4-methylbenzenesulfonic acid (1:2)

EINECS N/A
CAS No. 60172-15-8 Density g/cm3
PSA N/A LogP N/A
Solubility N/A Melting Point N/A
Formula C40H46N6O4•2C7H7O3S Boiling Point °Cat760mmHg
Molecular Weight 1017.32 Flash Point °C
Transport Information N/A Appearance N/A
Safety Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of SOx and NOx. Risk Codes N/A
Molecular Structure Molecular Structure of 60172-15-8 (PYRIDINIUM, 3,3′-(BICYCLO(2.2.2)OCTANE-1,4-DIYLBIS(CARBONYLIMINO-4,1-PHENYL-ENECARBONYLIMINO))BIS-1-PROPYL-, salt with 4-METHYLBENZENESULFONIC ACID (1:2)			) Hazard Symbols N/A
Synonyms

N/A

 

Pyridinium, 3,3'-(bicyclo(2.2.2)octane-1,4-diylbis(carbonylimino-4,1-phenylenecarbonylimino))bis(1-propyl-, salt with 4-methylbenzenesulfonic acid (1:2) Chemical Properties

Molecule structure of Pyridinium, 3,3'-(bicyclo(2.2.2)octane-1,4-diylbis(carbonylimino-4,1-phenylenecarbonylimino))bis(1-propyl-, salt with 4-methylbenzenesulfonic acid (1:2) (CAS NO.60172-15-8):

IUPAC Name: 1-N,4-N-Bis[4-[(1-propylpyridin-1-ium-4-yl)carbamoyl]phenyl]bicyclo[2.2.2]octane-1,4-dicarboxamide; 4-methylbenzenesulfonate 
Molecular Weight: 1017.2184 g/mol
Molecular Formula: C54H60N6O10S2
H-Bond Donor: 4
H-Bond Acceptor: 10
Rotatable Bond Count: 12
Tautomer Count: 28
Exact Mass: 1016.381234
MonoIsotopic Mass: 1016.381234
Topological Polar Surface Area: 239
Heavy Atom Count: 72
Complexity: 1240
Canonical SMILES: CCC[N+]1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)NC(=O)C34CCC(CC3)(CC4)C(=O)NC5=CC=C(C=C5)C(=O)NC6=CC=[N+](C=C6)CCC.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=CC=C(C=C1)S(=O)(=O)[O-]
InChI: InChI=1S/C40H44N6O4.2C7H8O3S/c1-3-23-45-25-13-33(14-26-45)41-35(47)29-5-9-31(10-6-29)43-37(49)39-17-20-40(21-18-39,22-19-39)38(50)44-32-11-7-30(8-12-32)36(48)42-34-15-27-46(24-4-2)28-16-34;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-16,25-28H,3-4,17-24H2,1-2H3,(H2,43,44,47,48,49,50);2*2-5H,1H3,(H,8,9,10)
InChIKey of Pyridinium, 3,3'-(bicyclo(2.2.2)octane-1,4-diylbis(carbonylimino-4,1-phenylenecarbonylimino))bis(1-propyl-, salt with 4-methylbenzenesulfonic acid (1:2) (CAS NO.60172-15-8): AEYLIBMIGKEHDF-UHFFFAOYSA-N

Pyridinium, 3,3'-(bicyclo(2.2.2)octane-1,4-diylbis(carbonylimino-4,1-phenylenecarbonylimino))bis(1-propyl-, salt with 4-methylbenzenesulfonic acid (1:2) Toxicity Data With Reference

1.    

dnd-mus:lym 6800 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'-(bicyclo(2.2.2)octane-1,4-diylbis(carbonylimino-4,1-phenylenecarbonylimino))bis(1-propyl-, salt with 4-methylbenzenesulfonic acid (1:2) Safety Profile

Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of SOx and NOx.

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