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1,1-Ethenediamine, N-[2-[[[5-[(Dimethylamino)Methyl]-2-Furanyl]Methyl]Thio]Ethyl]-N′-Methyl-2-Nitro-, Hydrochloride (1:?)
CAS: 71130-06-8 | C13H23ClN4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71130-06-8
- Molecular Formula
- C13H23ClN4O3S
- Molecular Mass
- 350.87 g/mol
Identifiers
CAS Registry Number
71130-06-8
SMILES
CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1.Cl
InChI Key
GGWBHVILAJZWKJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H22N4O3S.ClH/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;1H
Names and Synonyms
- 1,1-Ethenediamine, N-[2-[[[5-[(Dimethylamino)Methyl]-2-Furanyl]Methyl]Thio]Ethyl]-N′-Methyl-2-Nitro-, Hydrochloride (1:?) Synonym
- 1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N′-methyl-2-nitro-, hydrochloride (1:?) Synonym
- 1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N′-methyl-2-nitro-, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 350.87 g/mol | CAS Common Chemistry |
| 350.872 g/mol | RDKit | |
| 350.862 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=N(=O)C=C(NC)NCCSCC=1OC(=CC1)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H22N4O3S.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GGWBHVILAJZWKJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Ethenediamine, N-[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]-N′-methyl-2-nitro-, hydrochloride (1:?) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.58 Ų | RDKit |
| LogP | 1.8808000000000002 | RDKit |
| 1.8808 | RDKit | |
| Molar Refractivity | 91.64880000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 350.11793927599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Related
Related molecules
Other compounds with formula C13H23ClN4O3S.
