Basic information
- Name:
N-(2-((2-((2-((2-Aminoethyl)amino)ethyl)amino)ethyl)amino)ethyl)octadeca-9,12-dien-1-amide
- CAS No.:
93942-20-2
- Molecular Structure:
- Formula:
- C26H53N5O
- Molecular Weight:
- 451.73192
- Synonyms:
- (9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-9,12-dienamide;
- EINECS:
- 300-570-3
- Density:
- 0.939 g/cm3
- Boiling Point:
- 615.9 °C at 760 mmHg
- Flash Point:
- 326.3 °C
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Specification
The CAS registry number of N-(2-((2-((2-((2-Aminoethyl)amino)ethyl)amino)ethyl)amino)ethyl)octadeca-9,12-dien-1-amide is 93942-20-2. Its EINECS registry number is 300-570-3. This chemical's molecular formula is C26H53N5O and molecular weight is 451.73192. Its IUPAC name is called (9E,12E)-N-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]octadeca-
9,12-dienamide.
Physical properties of N-(2-((2-((2-((2-Aminoethyl)amino)ethyl)amino)ethyl)amino)ethyl)octadeca-9,12-dien-1-amide: (1)ACD/LogP: 4.88; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.33; (4)ACD/LogD (pH 7.4): 0.98; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1.34; (9)#H bond acceptors: 6; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 26; (12)Index of Refraction: 1.496; (13)Molar Refractivity: 140.56 cm3; (14)Molar Volume: 481 cm3; (15)Surface Tension: 37 dyne/cm; (16)Density: 0.939 g/cm3; (17)Flash Point: 326.3 °C; (18)Enthalpy of Vaporization: 91.36 kJ/mol; (19)Boiling Point: 615.9 °C at 760 mmHg; (20)Vapour Pressure: 4.21E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCC=CCC=CCCCCCCCC(=O)NCCNCCNCCNCCN
(2)Isomeric SMILES: CCCCC/C=C/C/C=C/CCCCCCCC(=O)NCCNCCNCCNCCN
(3)InChI: InChI=1S/C26H53N5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(32)31-25-24-30-23-22-29-21-20-28-19-18-27/h6-7,9-10,28-30H,2-5,8,11-25,27H2,1H3,(H,31,32)/b7-6+,10-9+
(4)InChIKey: IGTHUKCHFWQYHW-AVQMFFATSA-N