4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

C24H34IN5O — CID 111873654

About 4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide

4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111873654) has the molecular formula C24H34IN5O and a molecular weight of 535.47 g/mol. Its IUPAC name is 4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
• PubChem CID: 111873654
• Molecular Formula: C24H34IN5O
• Molecular Weight: 535.47 g/mol
• Exact Mass: 535.18
• IUPAC Name: 4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
• SMILES: C/N=C(/NCCCN1CCc2ccccc2C1)NCc1ccc(C(=O)N(C)C)cc1.I
• InChI: InChI=1S/C24H33N5O.HI/c1-25-24(27-17-19-9-11-21(12-10-19)23(30)28(2)3)26-14-6-15-29-16-13-20-7-4-5-8-22(20)18-29;/h4-5,7-12H,6,13-18H2,1-3H3,(H2,25,26,27);1H
• InChIKey: BQRCSYVQHZYXPI-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.47
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide?

The IUPAC name of 4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide (CID 111873654) is 4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide.

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

The canonical SMILES for 4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is C/N=C(/NCCCN1CCc2ccccc2C1)NCc1ccc(C(=O)N(C)C)cc1.I.

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

The InChIKey is BQRCSYVQHZYXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.HI/c1-25-24(27-17-19-9-11-21(12-10-19)23(30)28(2)3)26-14-6-15-29-16-13-20-7-4-5-8-22(20)18-29;/h4-5,7-12H,6,13-18H2,1-3H3,(H2,25,26,27);1H.

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

4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111873654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).