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W-7 Hydrochloride
CAS: 61714-27-0 | C16H22Cl2N2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61714-27-0
Molecular Formula:
C16H22Cl2N2O2S
Molecular Mass:
377.34 g/mol
Names and Synonyms:
W-7 Hydrochloride
1-Naphthalenesulfonamide, N-(6-aminohexyl)-5-chloro-, hydrochloride (1:1)
1-Naphthalenesulfonamide, N-(6-aminohexyl)-5-chloro-, monohydrochloride
W 7
NSC 683545
W-7 Hydrochloride
Identifiers:
SMILES:
Cl.NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12
InChI:
InChI=1S/C16H21ClN2O2S.ClH/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18;/h5-10,19H,1-4,11-12,18H2;1H
Key Properties
Melting Point
214 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 377.34 g/mol | CAS Common Chemistry |
| 377.33700000000016 g/mol | RDKit | |
| 376.07790430399996 g/mol | RDKit | |
| Canonical SMILES | Cl.O=S(=O)(NCCCCCCN)C=1C=CC=C2C(Cl)=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C16H21ClN2O2S.ClH/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18;/h5-10,19H,1-4,11-12,18H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=OMMOSRLIFSCDBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214 °C | CAS Common Chemistry |
| Name | W-7 Hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 72.19 Ų | RDKit |
| LogP | 3.7124000000000024 | RDKit |
| Molar Refractivity | 98.91690000000003 | RDKit |
