1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide

C24H40IN5O — CID 111830546

About 1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide

1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide (PubChem CID 111830546) has the molecular formula C24H40IN5O and a molecular weight of 541.52 g/mol. Its IUPAC name is 1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111830546
• Molecular Formula: C24H40IN5O
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.23
• IUPAC Name: 1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCCC(=O)N1CCc2ccccc2C1)NCCCN1CCCCCC1.I
• InChI: InChI=1S/C24H39N5O.HI/c1-25-24(27-15-9-18-28-16-6-2-3-7-17-28)26-14-8-12-23(30)29-19-13-21-10-4-5-11-22(21)20-29;/h4-5,10-11H,2-3,6-9,12-20H2,1H3,(H2,25,26,27);1H
• InChIKey: BQIQSICXUKKUIF-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	3.40
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 1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide (CID 111830546) is 1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCCC(=O)N1CCc2ccccc2C1)NCCCN1CCCCCC1.I.

What is the InChIKey of 1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide?

The InChIKey is BQIQSICXUKKUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O.HI/c1-25-24(27-15-9-18-28-16-6-2-3-7-17-28)26-14-8-12-23(30)29-19-13-21-10-4-5-11-22(21)20-29;/h4-5,10-11H,2-3,6-9,12-20H2,1H3,(H2,25,26,27);1H.

What are the key properties of 1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide?

1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide has a molecular weight of 541.52 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111830546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).