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Molecule
Isoquinoline, 1-[(3,4-Dimethoxyphenyl)Methyl]-1,2,3,4-Tetrahydro-6,7-Dimethoxy-, Hydrochloride (1:1)
CAS: 6429-04-5 · C20H26ClNO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6429-04-5
- Molecular Formula
- C20H26ClNO4
- Molecular Mass
- 379.88 g/mol
Identifiers
CAS Registry Number
6429-04-5
SMILES
COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC.Cl
InChI Key
VMPLLPIDRGXFTQ-UHFFFAOYSA-N
InChI
InChI=1S/C20H25NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-6,10-12,16,21H,7-9H2,1-4H3;1H
Names and Synonyms
- Isoquinoline, 1-[(3,4-Dimethoxyphenyl)Methyl]-1,2,3,4-Tetrahydro-6,7-Dimethoxy-, Hydrochloride (1:1) Systematic Name
- Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride (1:1) Synonym
- Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-veratryl-, hydrochloride Synonym
- Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride Synonym
- Tetrahydropapaverine hydrochloride Synonym
- 1,2,3,4-Tetrahydropapaverine hydrochloride Synonym
- (±)-Tetrahydropapaverine hydrochloride Synonym
- (±)-Norlaudanosine hydrochloride Synonym
- NSC 118072 Synonym
- NZ 54 Synonym
- 1-(3,4-Dimethoxybenzyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 379.88 g/mol | CAS Common Chemistry |
| 379.88400000000007 g/mol | RDKit | |
| 379.884 g/mol | RDKit | |
| 379.881 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O(C1=CC=C(C=C1OC)CC2NCCC3=CC(OC)=C(OC)C=C32)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H25NO4.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;/h5-6,10-12,16,21H,7-9H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VMPLLPIDRGXFTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216-218 °C | CAS Common Chemistry |
| Name | Isoquinoline, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6,7-dimethoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.95 Ų | RDKit |
| LogP | 3.5723000000000025 | RDKit |
| 3.5723 | RDKit | |
| Molar Refractivity | 104.49170000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 379.15503599199997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 379.88 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H26ClNO4.
