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| CAS No.: | 71251-02-0 |
|---|---|
| Name: | Octenidine |
| Molecular Structure: | |
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| Formula: | C36H62N4 |
| Molecular Weight: | 550.915 |
| Synonyms: | Octenidine;Win 41464; |
| Density: | 0.94 g/cm3 |
| Melting Point: | 215～217 °C |
| Boiling Point: | 609.3 °C at 760 mmHg |
| Flash Point: | 322.3 °C |
| PSA: | 34.58000 |
| LogP: | 9.63300 |
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Specification
The IUPAC name of Octenidine is N-octyl-1-[10-(4-octyliminopyridin-1-yl)decyl]pyridin-4-imine. With the CAS registry number 71251-02-0, it is also named as 1,1'-Decamethylenebis(1,4-dihydro-4-(octylimino)pyridine). The classification codes are Anti-infective agents; Anti-infective agents, local; Antiseptic.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 10.78; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.78; (4)ACD/LogD (pH 7.4): 7.78; (5)ACD/BCF (pH 5.5): 92456.23; (6)ACD/BCF (pH 7.4): 92456.34; (7)ACD/KOC (pH 5.5): 17521.23; (8)ACD/KOC (pH 7.4): 17521.25; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 25; (12)Index of Refraction: 1.518; (13)Molar Refractivity: 177.02 cm3; (14)Molar Volume: 583.5 cm3; (15)Polarizability: 70.17×10-24 cm3; (16)Surface Tension: 35.8 dyne/cm; (17)Enthalpy of Vaporization: 90.51 kJ/mol; (18)Vapour Pressure: 8.66E-15 mmHg at 25°C; (19)Rotatable Bond Count: 25; (20)Exact Mass: 550.497448; (21)MonoIsotopic Mass: 550.497448; (22)Topological Polar Surface Area: 31.2; (23)Heavy Atom Count: 40; (24)Complexity: 691.
Preparation of Octenidine: The reaction of pyridine and thionyl chloride to obtain compound (I). Mixing phenol and compound (I), and reacting at 160 °C. Adding octylamine hydrochloride, and reacting at 220 °C. Cooling, adding 2mol / L hydrochloric acid and distilled to remove phenol. Then adding 10% sodium hydroxide solution to alkalify. Cooling, filtering to collect solid which is dissolved with dilute hydrochloric acid, bleaching, and alkalized with 10% sodium hydroxide solution. Filtering to collect solid, washing and drying to get white crystalline compound (Ⅲ). The yield is 60%. Compounds (Ⅲ) and dichloro-decane react at 120 °C. Cooling to 100 °C, adding dimethylformamide, stirring solution, and cooling naturally. Filtering to collect solid to get white crystalline product. The yield is 70%.
Uses of Octenidine: It is broad spectrum antibiotic and local anti-infectives. It can effectively inhibit streptococcus sanguis, actinomyces monocytogenes and so on. And the inhibitory effect of dental plaque and gingivitis is very good.
People can use the following data to convert to the molecule structure.
1. SMILES:N(=C1\C=C/N(/C=C1)CCCCCCCCCCN\2/C=C\C(=N\CCCCCCCC)/C=C/2)\CCCCCCCC
2. InChI:InChI=1/C36H62N4/c1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3