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

Name
N-OCTADECANOYL-NILE BLUE
EINECS
CAS No. 125829-24-5
Density 1.06 g/cm³
Solubility
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
Appearance
Safety 22-24/25
Risk Codes
Molecular Structure
Hazard Symbols
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;
PSA 58.70000
LogP 10.62080

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

Product Name

N-OCTADECANOYL-NILE BLUE

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

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