6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C24H34IN3O5 — CID 111269024

About 6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269024) has the molecular formula C24H34IN3O5 and a molecular weight of 571.46 g/mol. Its IUPAC name is 6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: 6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 111269024
• Molecular Formula: C24H34IN3O5
• Molecular Weight: 571.46 g/mol
• Exact Mass: 571.15
• IUPAC Name: 6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCCc1ccc(OC)c(OC)c1OC)N1CCc2cc(OC)c(OC)cc2C1.I
• InChI: InChI=1S/C24H33N3O5.HI/c1-25-24(26-11-9-16-7-8-19(28-2)23(32-6)22(16)31-5)27-12-10-17-13-20(29-3)21(30-4)14-18(17)15-27;/h7-8,13-14H,9-12,15H2,1-6H3,(H,25,26);1H
• InChIKey: IEGHYBYVNJHOQN-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 73.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.46
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of 6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269024) is 6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

What is the SMILES notation for 6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The canonical SMILES for 6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCCc1ccc(OC)c(OC)c1OC)N1CCc2cc(OC)c(OC)cc2C1.I.

What is the InChIKey of 6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The InChIKey is IEGHYBYVNJHOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5.HI/c1-25-24(26-11-9-16-7-8-19(28-2)23(32-6)22(16)31-5)27-12-10-17-13-20(29-3)21(30-4)14-18(17)15-27;/h7-8,13-14H,9-12,15H2,1-6H3,(H,25,26);1H.

What are the key properties of 6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 571.46 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-N'-methyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).