2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide

C20H33IN4O3 — CID 111807197

About 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide

2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide (PubChem CID 111807197) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide
• PubChem CID: 111807197
• Molecular Formula: C20H33IN4O3
• Molecular Weight: 504.41 g/mol
• Exact Mass: 504.16
• IUPAC Name: 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide
• SMILES: COc1cc2c(cc1OC)CN(C(=O)CCCN=C(N(C)C)N(C)C)CC2.I
• InChI: InChI=1S/C20H32N4O3.HI/c1-22(2)20(23(3)4)21-10-7-8-19(25)24-11-9-15-12-17(26-5)18(27-6)13-16(15)14-24;/h12-13H,7-11,14H2,1-6H3;1H
• InChIKey: CWDHYVSXRGSDAB-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 57.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide?

The IUPAC name of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide (CID 111807197) is 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide.

What is the SMILES notation for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide?

The canonical SMILES for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide is COc1cc2c(cc1OC)CN(C(=O)CCCN=C(N(C)C)N(C)C)CC2.I.

What is the InChIKey of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide?

The InChIKey is CWDHYVSXRGSDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-22(2)20(23(3)4)21-10-7-8-19(25)24-11-9-15-12-17(26-5)18(27-6)13-16(15)14-24;/h12-13H,7-11,14H2,1-6H3;1H.

What are the key properties of 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide?

2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1,1,3,3-tetramethylguanidine;hydroiodide is sourced from PubChem (CID 111807197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).