N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C19H25IN4O2S — CID 110946751

About N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110946751) has the molecular formula C19H25IN4O2S and a molecular weight of 500.41 g/mol. Its IUPAC name is N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• PubChem CID: 110946751
• Molecular Formula: C19H25IN4O2S
• Molecular Weight: 500.41 g/mol
• Exact Mass: 500.07
• IUPAC Name: N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
• SMILES: C/N=C(\NCc1ccccc1NS(C)(=O)=O)N1CCc2ccccc2C1.I
• InChI: InChI=1S/C19H24N4O2S.HI/c1-20-19(23-12-11-15-7-3-4-9-17(15)14-23)21-13-16-8-5-6-10-18(16)22-26(2,24)25;/h3-10,22H,11-14H2,1-2H3,(H,20,21);1H
• InChIKey: HQKXQGXTYOODQB-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.41
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The IUPAC name of N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110946751) is N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

What is the SMILES notation for N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The canonical SMILES for N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1NS(C)(=O)=O)N1CCc2ccccc2C1.I.

What is the InChIKey of N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

The InChIKey is HQKXQGXTYOODQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S.HI/c1-20-19(23-12-11-15-7-3-4-9-17(15)14-23)21-13-16-8-5-6-10-18(16)22-26(2,24)25;/h3-10,22H,11-14H2,1-2H3,(H,20,21);1H.

What are the key properties of N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?

N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 500.41 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110946751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).