- InChI
- InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+
- InChI Key
- VMXUWOKSQNHOCA-UKTHLTGXSA-N
- Formula
- C13H22N4O3S
- SMILES
-
CNC(=C[N+](=O)[O-])NCCSCc1ccc(
CN(C)C)o1 - Molecular Weight1
- 314.40
- CAS
- 66357-35-5
- Other Names
-
- 1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N'-methyl-2-nitro-
- N-(2-(((5-((dimethylamino)methyl)furan-2-yl)methyl)thio)ethyl)-N'-methyl-2-nitroethene-1,1-diamine
- N-[2-[[5-[(Dimethylamino)methyl]furfuryl]thio]ethyl]-N'-methyl-2-nitro-1,1-ethenediamine
- N-[2-[[5-[(Dimethylamino)methyl]furfuryl]thio]ethyl]-N'-methyl-2-nitro-1,1-ethylenediamine
- ω : Acentric Factor.
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Inp : Non-polar retention indices.
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 0.8374 | Relay (1.0) Calculated Property | |
| ΔfG° | 334.67 | kJ/mol | Relay (1.0-beta) Calculated Property |
| ΔfH°gas | -60.34 | kJ/mol | Relay (1.0) Calculated Property |
| ΔvapH° | 107.73 | kJ/mol | Relay (1.0) Calculated Property |
| IE | 7.21 | eV | Relay (1.0) Calculated Property |
| log10WS | -2.50 | Aq. Solubility Prediction | |
| logPoct/wat | 1.459 | Crippen Calculated Property | |
| McVol | 239.850 | ml/mol | McGowan Calculated Property |
| Pc | 2036.50 | kPa | Relay (1.0-beta) Calculated Property |
| Inp | 2087.00 | NIST | |
| Tboil | 638.68 | K | Relay (1.0) Calculated Property |
| Tc | 907.13 | K | Relay (1.0) Calculated Property |
| Tfus | 406.15 | K | Liquid pharmaceuticals formulation by eutectic formation |
| Vc | 0.811 | m3/kmol | Relay (1.0) Calculated Property |
Similar Compounds
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Sources
- Cheméo Relay (1.0)
- Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
- Crippen Method
- Liquid pharmaceuticals formulation by eutectic formation
- Aqueous Solubility Prediction Method
- McGowan Method
- NIST Webbook
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