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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 | Hazard Symbols | N/A | |
Synonyms |
N/A |
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
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. |
Poison by intraperitoneal route. Mutation data reported. When heated to decomposition it emits very toxic fumes of SOx and NOx.