2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide

C24H35IN4O2 — CID 111418798

About 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111418798) has the molecular formula C24H35IN4O2 and a molecular weight of 538.47 g/mol. Its IUPAC name is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
• PubChem CID: 111418798
• Molecular Formula: C24H35IN4O2
• Molecular Weight: 538.47 g/mol
• Exact Mass: 538.18
• IUPAC Name: 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)CN1CCc2ccccc2C1)NCCCOc1ccccc1.I
• InChI: InChI=1S/C24H34N4O2.HI/c1-2-25-24(26-14-8-16-30-23-11-4-3-5-12-23)27-17-22(29)19-28-15-13-20-9-6-7-10-21(20)18-28;/h3-7,9-12,22,29H,2,8,13-19H2,1H3,(H2,25,26,27);1H
• InChIKey: CRUYYJLXIYIZGX-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.47
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
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-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111418798) is 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)CN1CCc2ccccc2C1)NCCCOc1ccccc1.I.

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

The InChIKey is CRUYYJLXIYIZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2.HI/c1-2-25-24(26-14-8-16-30-23-11-4-3-5-12-23)27-17-22(29)19-28-15-13-20-9-6-7-10-21(20)18-28;/h3-7,9-12,22,29H,2,8,13-19H2,1H3,(H2,25,26,27);1H.

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

2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 538.47 g/mol, XLogP of 3.05, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-1-ethyl-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111418798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).