2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

C22H40IN5O — CID 111651147

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (PubChem CID 111651147) has the molecular formula C22H40IN5O and a molecular weight of 517.50 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
• PubChem CID: 111651147
• Molecular Formula: C22H40IN5O
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.23
• IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)N1CCc2ccccc2C1)NCCN(C)CCCOC.I
• InChI: InChI=1S/C22H39N5O.HI/c1-5-23-22(24-12-15-26(3)13-8-16-28-4)25-17-19(2)27-14-11-20-9-6-7-10-21(20)18-27;/h6-7,9-10,19H,5,8,11-18H2,1-4H3,(H2,23,24,25);1H
• InChIKey: IHQTWRHFYCPSKI-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
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-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide (CID 111651147) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCc2ccccc2C1)NCCN(C)CCCOC.I.

What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

The InChIKey is IHQTWRHFYCPSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O.HI/c1-5-23-22(24-12-15-26(3)13-8-16-28-4)25-17-19(2)27-14-11-20-9-6-7-10-21(20)18-27;/h6-7,9-10,19H,5,8,11-18H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide?

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide has a molecular weight of 517.50 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111651147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).