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Diphemanil mesylate

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  • Name Diphemanil mesylate
  • EINECS200-552-4
  • CAS No. 62-97-5
  • DensityN/A
  • PSA74.81000
  • LogP4.49130
  • SolubilitySoluble in water
  • Melting Point194-195 °C
  • FormulaC20H24N.CH3O4S
  • Boiling PointN/A
  • Molecular Weight389.516
  • Flash PointN/A
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 62-97-5 (DIPHEMANIL METHYLSULFATE (500 MG) DISCON-TINUED)
  • Hazard SymbolsN/A
  • SynonymsN/A

Diphemanil mesylate Specification

The Demotil is an organic compound with the formula C20H24N.CH3O4S. The IUPAC name of this chemical is 4-benzhydrylidene-1,1-dimethylpiperidin-1-ium; methyl sulfate. With the CAS registry number 62-97-5, it is also named as Ban-Guard. The product's classification codes are Anti-Asthmatic Agents; Autonomic Agents; Bronchodilator agents; Parasympatholytics; Peripheral Nervous System Agents; Respiratory System Agents.

Physical properties about Demotil are: (1)ACD/LogP: 2.20; (2)ACD/LogD (pH 5.5): 2.2; (3)ACD/LogD (pH 7.4): 2.2; (4)ACD/BCF (pH 5.5): 27.51; (5)ACD/BCF (pH 7.4): 27.51; (6)ACD/KOC (pH 5.5): 373.21; (7)ACD/KOC (pH 7.4): 373.21; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2.

You can still convert the following datas into molecular structure:
(1)SMILES: [O-]S(=O)(=O)OC.c3c(\C(=C1/CC[N+](C)(C)CC1)c2ccccc2)cccc3
(2)InChI: InChI=1/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
(3)InChIKey: BREMLQBSKCSNNH-REWHXWOFAY
(4)Std. InChI: InChI=1S/C20H24N.CH4O4S/c1-21(2)15-13-19(14-16-21)20(17-9-5-3-6-10-17)18-11-7-4-8-12-18;1-5-6(2,3)4/h3-12H,13-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
(5)Std. InChIKey: BREMLQBSKCSNNH-UHFFFAOYSA-M

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
dog LDLo intravenous 42mg/kg (42mg/kg) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES Proceedings of the Society for Experimental Biology and Medicine. Vol. 78, Pg. 576, 1951.
guinea pig LD50 oral 404mg/kg (404mg/kg)   Proceedings of the Society for Experimental Biology and Medicine. Vol. 78, Pg. 576, 1951.
mouse LD50 intraperitoneal 47mg/kg (47mg/kg)   Proceedings of the Society for Experimental Biology and Medicine. Vol. 78, Pg. 576, 1951.
mouse LD50 intravenous 4012ug/kg (4.012mg/kg)   Archives Internationales de Pharmacodynamie et de Therapie. Vol. 103, Pg. 100, 1955.
mouse LD50 oral 317mg/kg (317mg/kg)   Proceedings of the Society for Experimental Biology and Medicine. Vol. 78, Pg. 576, 1951.
rat LD50 intravenous 5mg/kg (5mg/kg) SENSE ORGANS AND SPECIAL SENSES: MYDRIASIS (PUPILLARY DILATION): EYE

AUTONOMIC NERVOUS SYSTEM: "SMOOTH MUSCLE RELAXANT (MECHANISM UNDEFINED, SPASMOLYTIC)"
Oyo Yakuri. Pharmacometrics. Vol. 23, Pg. 461, 1982.
rat LD50 oral 1107mg/kg (1107mg/kg)   Proceedings of the Society for Experimental Biology and Medicine. Vol. 78, Pg. 576, 1951.

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