2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C22H31IN4OS — CID 111582515

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 111582515) has the molecular formula C22H31IN4OS and a molecular weight of 526.49 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111582515
• Molecular Formula: C22H31IN4OS
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.13
• IUPAC Name: 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCC(C)(C)c1cccs1.I
• InChI: InChI=1S/C22H30N4OS.HI/c1-4-23-21(25-16-22(2,3)19-10-7-13-28-19)24-14-20(27)26-12-11-17-8-5-6-9-18(17)15-26;/h5-10,13H,4,11-12,14-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: BFVWLWONTDERAQ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
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-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 111582515) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCC(C)(C)c1cccs1.I.

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

The InChIKey is BFVWLWONTDERAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS.HI/c1-4-23-21(25-16-22(2,3)19-10-7-13-28-19)24-14-20(27)26-12-11-17-8-5-6-9-18(17)15-26;/h5-10,13H,4,11-12,14-16H2,1-3H3,(H2,23,24,25);1H.

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 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-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111582515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).