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Octadecanamide,N-[9-(diethylamino)-5H-benzo[a]phenoxazin-5-ylidene]-

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Name

Octadecanamide,N-[9-(diethylamino)-5H-benzo[a]phenoxazin-5-ylidene]-

EINECS N/A
CAS No. 125829-24-5 Density 1.06 g/cm3
PSA 58.70000 LogP 10.62080
Solubility N/A Melting Point 91-93 °C(lit.)
Formula C38H53N3O2 Boiling Point 680.824 °C at 760 mmHg
Molecular Weight 583.858 Flash Point 365.549 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 125829-24-5 (N-OCTADECANOYL-NILE BLUE) Hazard Symbols N/A
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;

 

Octadecanamide,N-[9-(diethylamino)-5H-benzo[a]phenoxazin-5-ylidene]- Specification

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

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