N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

C23H33IN6 — CID 111219158

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111219158) has the molecular formula C23H33IN6 and a molecular weight of 520.46 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111219158
• Molecular Formula: C23H33IN6
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.18
• IUPAC Name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
• SMILES: C/N=C(/NCC(C)N1CCc2ccccc2C1)N1CCN(c2ccccn2)CC1.I
• InChI: InChI=1S/C23H32N6.HI/c1-19(29-12-10-20-7-3-4-8-21(20)18-29)17-26-23(24-2)28-15-13-27(14-16-28)22-9-5-6-11-25-22;/h3-9,11,19H,10,12-18H2,1-2H3,(H,24,26);1H
• InChIKey: WKWUKSGGISWLPQ-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 47.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide (CID 111219158) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is C/N=C(/NCC(C)N1CCc2ccccc2C1)N1CCN(c2ccccn2)CC1.I.

What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?

The InChIKey is WKWUKSGGISWLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6.HI/c1-19(29-12-10-20-7-3-4-8-21(20)18-29)17-26-23(24-2)28-15-13-27(14-16-28)22-9-5-6-11-25-22;/h3-9,11,19H,10,12-18H2,1-2H3,(H,24,26);1H.

What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide?

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methyl-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111219158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).