2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

C23H41IN4O — CID 111712274

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (PubChem CID 111712274) has the molecular formula C23H41IN4O and a molecular weight of 516.51 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
• PubChem CID: 111712274
• Molecular Formula: C23H41IN4O
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.23
• IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
• SMILES: CCCC(CCO)CN/C(=N/CC(C)(C)N1CCc2ccccc2C1)NCC.I
• InChI: InChI=1S/C23H40N4O.HI/c1-5-9-19(13-15-28)16-25-22(24-6-2)26-18-23(3,4)27-14-12-20-10-7-8-11-21(20)17-27;/h7-8,10-11,19,28H,5-6,9,12-18H2,1-4H3,(H2,24,25,26);1H
• InChIKey: ZAFQDKQGJBPXTQ-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
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 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?

The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (CID 111712274) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is CCCC(CCO)CN/C(=N/CC(C)(C)N1CCc2ccccc2C1)NCC.I.

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

The InChIKey is ZAFQDKQGJBPXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O.HI/c1-5-9-19(13-15-28)16-25-22(24-6-2)26-18-23(3,4)27-14-12-20-10-7-8-11-21(20)17-27;/h7-8,10-11,19,28H,5-6,9,12-18H2,1-4H3,(H2,24,25,26);1H.

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide has a molecular weight of 516.51 g/mol, XLogP of 3.80, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111712274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).