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) supplier

Name
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)
EINECS
CAS No. 60172-15-8
Density g/cm³
Solubility
Melting Point
Formula C₄₀H₄₆N₆O₄•2C₇H₇O₃S
Boiling Point °Cat760mmHg
Molecular Weight 1017.32
Flash Point °C
Transport Information
Appearance
Safety Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of SO_x and NO_x.
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms
PSA
LogP

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 SO_x and NO_x.

Product Name

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)

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

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

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

Related Products

Hot Products