6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide; sulfuric acid

• ChemBase ID: 119875
• Molecular Formular: C12H19N3O6S
• Molecular Mass: 333.36076
• Monoisotopic Mass: 333.09945634
• SMILES: S(=O)(=O)(O)O.N1(C(=N)N)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: OS(=O)(=O)O.COc1cc2CN(CCc2cc1OC)C(=N)N
• InChI: InChI=1S/C12H17N3O2.H2O4S/c1-16-10-5-8-3-4-15(12(13)14)7-9(8)6-11(10)17-2;1-5(2,3)4/h5-6H,3-4,7H2,1-2H3,(H3,13,14);(H2,1,2,3,4)
• InChIKey: LDGBVLZTLHOPBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carboximidamide; sulfuric acid
• IUPAC Traditional name: 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide; sulfuric acid
• Synonyms: 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carboximidamide sulfate

Database IDs

• PubChem SID: 162108013
• PubChem CID: 45598916

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6636608
• LogD (pH = 7.4): -1.6611096
• Log P: 0.75176555
• Molar Refractivity: 76.7767 cm^3
• Polarizability: 24.928085 Å^3
• Polar Surface Area: 71.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2SO4
• Classification: Derivatives & analogs of Natural Compounds