1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C22H32IN5S — CID 111677435

About 1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111677435) has the molecular formula C22H32IN5S and a molecular weight of 525.50 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111677435
• Molecular Formula: C22H32IN5S
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.14
• IUPAC Name: 1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(C)Sc1ccccc1.I
• InChI: InChI=1S/C22H31N5S.HI/c1-3-23-22(25-15-18(2)28-20-9-5-4-6-10-20)26-17-19-11-12-21(24-16-19)27-13-7-8-14-27;/h4-6,9-12,16,18H,3,7-8,13-15,17H2,1-2H3,(H2,23,25,26);1H
• InChIKey: ZJJUOFQPYDZXCA-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111677435) is 1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(C)Sc1ccccc1.I.

What is the InChIKey of 1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is ZJJUOFQPYDZXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5S.HI/c1-3-23-22(25-15-18(2)28-20-9-5-4-6-10-20)26-17-19-11-12-21(24-16-19)27-13-7-8-14-27;/h4-6,9-12,16,18H,3,7-8,13-15,17H2,1-2H3,(H2,23,25,26);1H.

What are the key properties of 1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide?

1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 525.50 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111677435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).