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CAS No.: | 125829-24-5 |
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Name: | N-OCTADECANOYL-NILE BLUE |
Molecular Structure: | |
Formula: | C38H53N3O2 |
Molecular Weight: | 583.858 |
Synonyms: | 5H-Benzo[a]phenoxazine,octadecanamide deriv.;9-(Diethylamino)-5-octadecanoylimino-5H-benzo[a]phenoxazine;Chromoionophore I;ETH 5294;N,N-Diethyl-5-octyldecanoylimino-5H-benzo[a]phenoxazin-9-amine; |
Density: | 1.06 g/cm3 |
Melting Point: | 91-93 °C(lit.) |
Boiling Point: | 680.824 °C at 760 mmHg |
Flash Point: | 365.549 °C |
Safety: | 22-24/25 |
PSA: | 58.70000 |
LogP: | 10.62080 |
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The Octadecanamide,N-[9-(diethylamino)-5H-benzo[a]phenoxazin-5-ylidene]-, with the CAS registry number 125829-24-5, has the systematic name of (NZ)-N-[9-(diethylamino)benzo[a]phenoxazin-5-ylidene]octadecanamide. The molecular formula of the chemical is C38H53N3O2. What's more, while dealing with this chemical, you should not breathe dust and then try to avoid contacting with skin and eyes. And it should be stored at 2-8°C.
The characteristics of Octadecanamide,N-[9-(diethylamino)-5H-benzo[a]phenoxazin-5-ylidene]- are as followings: (1)ACD/LogP: 12.87; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 12.856; (4)ACD/LogD (pH 7.4): 12.874; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 10000000; (8)ACD/KOC (pH 7.4): 10000000; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 20; (12)Polar Surface Area: 54.26 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 179.239 cm3; (15)Molar Volume: 550.554 cm3; (16)Polarizability: 71.056×10-24cm3; (17)Surface Tension: 39.279 dyne/cm; (18)Density: 1.06 g/cm3; (19)Flash Point: 365.549 °C; (20)Enthalpy of Vaporization: 99.897 kJ/mol; (21)Boiling Point: 680.824 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCCCCCCCCCCCCCCCCC(=O)/N=c\1/cc-2oc3cc(ccc3nc2c4c1cccc4)N(CC)CC
(2)InChI: InChI=1/C38H53N3O2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-37(42)39-34-29-36-38(32-24-22-21-23-31(32)34)40-33-27-26-30(28-35(33)43-36)41(5-2)6-3/h21-24,26-29H,4-20,25H2,1-3H3/b39-34-
(3)InChIKey: MYWBZQJIXVRCJC-RSHGFABKBB