Basic information
- CAS
63937-54-2- Standard SMILES
COc1cc2c(cc1OC)C(C(C)Cc1ccc([N+](=O)[O-])cc1)[NH+](C)CC2.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O- InChIKey
JEPRBUKYZNSROP-UHFFFAOYSA-N- Molecular formula
- C28H32N2O10S
- Average molar mass
- 588.6 g/mol
- Monoisotopic mass
- 588.1777664
Names & identifiers
- Preferred name
- Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(alpha-methyl-4-nitro)phenethyl-, hydrogen sulfosalicylate
- IUPAC
- 3-carboxy-4-hydroxybenzenesulfonate;6,7-dimethoxy-2-methyl-1-[1-(4-nitrophenyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium
Names & synonyms
63937-54-2Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-(alpha-methyl-4-nitro)phenethyl-, hydrogen sulfosalicylateRefChem:349949
Database identifiers
- CAS
63937-54-2- PubChem CID
- 45487
Properties
Computed structural properties
- Topological polar surface area
- 192 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 791
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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