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Molecule
H 8 Dihydrochloride
CAS: 113276-94-1 · C12H17Cl2N3O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 113276-94-1
- Molecular Formula
- C12H17Cl2N3O2S
- Molecular Mass
- 338.26 g/mol
Identifiers
CAS Registry Number
113276-94-1
SMILES
CNCCNS(=O)(=O)c1cccc2cnccc12.Cl.Cl
InChI Key
RJJLZYZEVNCZIW-UHFFFAOYSA-N
InChI
InChI=1S/C12H15N3O2S.2ClH/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12;;/h2-6,9,13,15H,7-8H2,1H3;2*1H
Names and Synonyms
- H 8 Dihydrochloride Common Name
- 5-Isoquinolinesulfonamide, N-[2-(methylamino)ethyl]-, hydrochloride (1:2) Synonym
- 5-Isoquinolinesulfonamide, N-[2-(methylamino)ethyl]-, dihydrochloride Synonym
- H 8 Synonym
- H 8 dihydrochloride Synonym
- N-[2-(Methylamino)ethyl]isoquinoline-5-sulfonamide dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.26 g/mol | CAS Common Chemistry |
| 338.26000000000005 g/mol | RDKit | |
| 338.247 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=S(=O)(NCCNC)C1=CC=CC=2C=NC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15N3O2S.2ClH/c1-13-7-8-15-18(16,17)12-4-2-3-10-9-14-6-5-11(10)12;;/h2-6,9,13,15H,7-8H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=RJJLZYZEVNCZIW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221-222 °C @ Solvent: Methanol, Water | CAS Common Chemistry |
| Name | H 8 dihydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 71.09 Ų | RDKit |
| LogP | 1.5760999999999994 | RDKit |
| 1.5761 | RDKit | |
| Molar Refractivity | 85.35420000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 337.041853144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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
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MW = 338.26 g/mol. Edit any field — others recompute live.
