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52794-79-3

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Basic Information
CAS No.: 52794-79-3
Name: N,N-bis(2-hydroxyethyl)isooctadecan-1-amide
Molecular Structure:
Molecular Structure of 52794-79-3 (N,N-bis(2-hydroxyethyl)isooctadecan-1-amide)
Formula: C22H45NO3
Molecular Weight: 371.5976
Synonyms: N,N-Bis(2-hydroxyethyl)isooctadecanamide;Isostearic acid diethanolamide;
EINECS: 258-193-4
Density: 0.949g/cm3
Boiling Point: 512.1 °C at 760 mmHg
Flash Point: 263.5 °C
PSA: 60.77000
LogP: 4.91700
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Specification

The Isooctadecanamide,N,N-bis(2-hydroxyethyl)-, with the CAS registry number 52794-79-3, is also known as N,N-Bis(2-hydroxyethyl)isooctadecanamide and Isostearic acid diethanolamide. Its EINECS registry number is 258-193-4. This chemical's molecular formula is C22H45NO3 and molecular weight is 371.5976. What's more, both its IUPAC name and systematic name are the same which is called N,N-Bis(2-hydroxyethyl)-16-methylheptadecanamide.

Physical properties about Isooctadecanamide,N,N-bis(2-hydroxyethyl)- are: (1)ACD/LogP: 6.94; (2)#of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.94; (4)ACD/LogD (pH 7.4): 6.94; (5)ACD/BCF (pH 5.5): 110967.93; (6)ACD/BCF (pH 7.4): 110967.93; (7)ACD/KOC (pH 5.5): 142210.2; (8)ACD/KOC (pH 7.4): 142210.2; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 38.77 Å2; (13)Index of Refraction: 1.477; (14)Molar Refractivity: 110.75 cm3; (15)Molar Volume: 391.4 cm3; (16)Surface Tension: 37.5 dyne/cm; (17)Density: 0.949 g/cm3; (18)Flash Point: 263.5 °C; (19)Enthalpy of Vaporization: 90.16 kJ/mol; (20)Boiling Point: 512.1 °C at 760 mmHg; (21)Vapour Pressure: 1.25E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N(CCO)CCO)CCCCCCCCCCCCCCC(C)C
(2) InChI: InChI=1/C22H45NO3/c1-21(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-22(26)23(17-19-24)18-20-25/h21,24-25H,3-20H2,1-2H3
(3) InChIKey: XHUUHJFOYQREKL-UHFFFAOYAU