1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C24H36IN5OS — CID 111283560

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111283560) has the molecular formula C24H36IN5OS and a molecular weight of 569.56 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111283560
• Molecular Formula: C24H36IN5OS
• Molecular Weight: 569.56 g/mol
• Exact Mass: 569.17
• IUPAC Name: 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCC(C)N1CCc2ccccc2C1)NCC(c1cccs1)N1CCOCC1.I
• InChI: InChI=1S/C24H35N5OS.HI/c1-19(29-10-9-20-6-3-4-7-21(20)18-29)16-26-24(25-2)27-17-22(23-8-5-15-31-23)28-11-13-30-14-12-28;/h3-8,15,19,22H,9-14,16-18H2,1-2H3,(H2,25,26,27);1H
• InChIKey: ONRHANMIQQJKKX-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.56
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111283560) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCC(C)N1CCc2ccccc2C1)NCC(c1cccs1)N1CCOCC1.I.

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

The InChIKey is ONRHANMIQQJKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5OS.HI/c1-19(29-10-9-20-6-3-4-7-21(20)18-29)16-26-24(25-2)27-17-22(23-8-5-15-31-23)28-11-13-30-14-12-28;/h3-8,15,19,22H,9-14,16-18H2,1-2H3,(H2,25,26,27);1H.

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 569.56 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111283560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).