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| CAS No.: | 93963-91-8 |
|---|---|
| Name: | 1,1'-ethylenebis[4,5-dihydro-2-(heptadecenyl)-1H-imidazole] |
| Molecular Structure: | |
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| Formula: | C42H78N4 |
| Molecular Weight: | 639.09552 |
| Synonyms: | 1,1'-Ethylenebis(4,5-dihydro-2-(heptadecenyl)-1H-imidazole); |
| EINECS: | 300-836-9 |
| Density: | 0.94 g/cm3 |
| Boiling Point: | 697.7 °C at 760 mmHg |
| Flash Point: | 375.8 °C |
| PSA: | 31.20000 |
| LogP: | 11.23660 |
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- Total:3 Page 1 of 1 1
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Specification
The 1H-Imidazole,1,1'-(1,2-ethanediyl)bis[4,5-dihydro-2-(heptadecenyl)- (9CI), with the CAS registry number 93963-91-8, is also known as 1,1'-Ethylenebis(4,5-dihydro-2-(heptadecenyl)-1H-imidazole). Its EINECS registry number is 300-836-9. This chemical's molecular formula is C42H78N4 and molecular weight is 639.09552. Its IUPAC name is called 2-[(E)-heptadec-1-enyl]-1-[2-[2-[(E)-heptadec-1-enyl]-4,5-dihydroimidazol-1-yl]ethyl]-4,5-dihydroimidazole.
Physical properties of 1H-Imidazole,1,1'-(1,2-ethanediyl)bis[4,5-dihydro-2-(heptadecenyl)- (9CI): (1)ACD/LogP: 14.36; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 11.36; (4)ACD/LogD (pH 7.4): 11.39; (5)#H bond acceptors: 4; (6)#Freely Rotating Bonds: 33; (7)Index of Refraction: 1.514; (8)Molar Refractivity: 204.67 cm3; (9)Molar Volume: 679.6 cm3; (10)Surface Tension: 35.5 dyne/cm; (11)Density: 0.94 g/cm3; (12)Flash Point: 375.8 °C; (13)Enthalpy of Vaporization: 102.17 kJ/mol; (14)Boiling Point: 697.7 °C at 760 mmHg; (15)Vapour Pressure: 2.57E-19 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCCCCCCC=CC1=NCCN1CCN2CCN=C2C=CCCCCCCCCCCCCCCC
(2)Isomeric SMILES: CCCCCCCCCCCCCCC/C=C/C1=NCCN1CCN2C(=NCC2)/C=C/CCCCCCCCCCCCCCC
(3)InChI: InChI=1S/C42H78N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-43-35-37-45(41)39-40-46-38-36-44-42(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34H,3-30,35-40H2,1-2H3/b33-31+,34-32+
(4)InChIKey: JDPQVQWKTYBHRX-FMWAKIAMSA-N