1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H34IN7S — CID 136923477

About 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 136923477) has the molecular formula C21H34IN7S and a molecular weight of 543.52 g/mol. Its IUPAC name is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 136923477
• Molecular Formula: C21H34IN7S
• Molecular Weight: 543.52 g/mol
• Exact Mass: 543.16
• IUPAC Name: 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: C=C(C)CN/C(=N\CC(c1cccs1)N1CCCC1)NCCn1cnnc1CC.I
• InChI: InChI=1S/C21H33N7S.HI/c1-4-20-26-25-16-28(20)12-9-22-21(23-14-17(2)3)24-15-18(19-8-7-13-29-19)27-10-5-6-11-27;/h7-8,13,16,18H,2,4-6,9-12,14-15H2,1,3H3,(H2,22,23,24);1H
• InChIKey: GHTPOXLGMSRCAN-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.52
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 136923477) is 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C=C(C)CN/C(=N\CC(c1cccs1)N1CCCC1)NCCn1cnnc1CC.I.

What is the InChIKey of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is GHTPOXLGMSRCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7S.HI/c1-4-20-26-25-16-28(20)12-9-22-21(23-14-17(2)3)24-15-18(19-8-7-13-29-19)27-10-5-6-11-27;/h7-8,13,16,18H,2,4-6,9-12,14-15H2,1,3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 543.52 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-methylprop-2-enyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 136923477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).