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H 7 Dihydrochloride
CAS: 108930-17-2 | C14H19Cl2N3O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108930-17-2
Molecular Formula:
C14H19Cl2N3O2S
Molecular Mass:
364.30 g/mol
Names and Synonyms:
H 7 Dihydrochloride
Isoquinoline, 5-[(2-methyl-1-piperazinyl)sulfonyl]-, hydrochloride (1:2)
Piperazine, 1-(5-isoquinolinylsulfonyl)-2-methyl-, dihydrochloride
H 7
H 7 dihydrochloride
Identifiers:
SMILES:
CC1CNCCN1S(=O)(=O)c1cccc2cnccc12.Cl.Cl
InChI:
InChI=1S/C14H17N3O2S.2ClH/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14;;/h2-6,10-11,16H,7-9H2,1H3;2*1H
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 | 364.30 g/mol | CAS Common Chemistry |
| 364.29800000000006 g/mol | RDKit | |
| 363.057503208 g/mol | RDKit | |
| Canonical SMILES | Cl.O=S(=O)(C1=CC=CC=2C=NC=CC21)N3CCNCC3C | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N3O2S.2ClH/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14;;/h2-6,10-11,16H,7-9H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=OARGPFMFRLLKPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | H 7 dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.300000000000004 Ų | RDKit |
| LogP | 2.0608000000000004 | RDKit |
| Molar Refractivity | 92.46250000000002 | RDKit |
