-
Name
niadenate
- EINECS
- CAS No. 82601-22-7
- Density 1.15 g/cm3
- Solubility
- Melting Point
- Formula C26H36N2O4S2
- Boiling Point 637 °C at 760 mmHg
- Molecular Weight 504.705
- Flash Point 339.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
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Molecular Structure
- Hazard Symbols
- Synonyms niadenate
- PSA
- LogP
Niadenate (9CI) Specification
The CAS register number of Niadenate (9CI) is 82601-22-7. The IUPAC name about this chemical is 2-[10-[2-(pyridine-3-carbonyloxy)ethylsulfanyl]decylsulfanyl]ethyl pyridine-. The molecular formula about this chemical is C26H36N2O4S2 and the molecular weight is 504.705.
Physical properties about Niadenate (9CI) are: (1)ACD/LogP: 6.99; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 6; (4)#Freely Rotating Bonds: 21; (5)Polar Surface Area: 128.98 Å2; (6)Index of Refraction: 1.559; (7)Molar Refractivity: 141.77 cm3; (8)Molar Volume: 438.5 cm3; (9)Polarizability: 56.2x10-24cm3; (10)Surface Tension: 48.7 dyne/cm; (11)Density: 1.15 g/cm3; (12)Flash Point: 339.1 °C; (13)Enthalpy of Vaporization: 94.11 kJ/mol; (14)Boiling Point: 637 °C at 760 mmHg; (15)Vapour Pressure: 3.96E-16 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCCSCCCCCCCCCCSCCOC(=O)c1cccnc1)c2cccnc2
(2)InChI: InChI=1/C26H36N2O4S2/c29-25(23-11-9-13-27-21-23)31-15-19-33-17-7-5-3-1-2-4-6-8-18-34-20-16-32-26(30)24-12-10-14-28-22-24/h9-14,21-22H,1-8,15-20H2
(3)InChIKey: HILPCWYKPQNXHU-UHFFFAOYAK
(4)Std. InChI: InChI=1S/C26H36N2O4S2/c29-25(23-11-9-13-27-21-23)31-15-19-33-17-7-5-3-1-2-4-6-8-18-34-20-16-32-26(30)24-12-10-14-28-22-24/h9-14,21-22H,1-8,15-20H2
(5)Std. InChIKey: HILPCWYKPQNXHU-UHFFFAOYSA-N
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