2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C19H25IN4O3S — CID 111651223

About 2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111651223) has the molecular formula C19H25IN4O3S and a molecular weight of 516.41 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111651223
• Molecular Formula: C19H25IN4O3S
• Molecular Weight: 516.41 g/mol
• Exact Mass: 516.07
• IUPAC Name: 2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: I.O=[N+]([O-])c1ccc(C/N=C(\NCCc2cccs2)NCC2CCCO2)cc1
• InChI: InChI=1S/C19H24N4O3S.HI/c24-23(25)16-7-5-15(6-8-16)13-21-19(22-14-17-3-1-11-26-17)20-10-9-18-4-2-12-27-18;/h2,4-8,12,17H,1,3,9-11,13-14H2,(H2,20,21,22);1H
• InChIKey: MKCRFPALLZHVGB-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 88.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.41
LogP ≤ 5	3.73
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111651223) is 2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is I.O=[N+]([O-])c1ccc(C/N=C(\NCCc2cccs2)NCC2CCCO2)cc1.

What is the InChIKey of 2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is MKCRFPALLZHVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S.HI/c24-23(25)16-7-5-15(6-8-16)13-21-19(22-14-17-3-1-11-26-17)20-10-9-18-4-2-12-27-18;/h2,4-8,12,17H,1,3,9-11,13-14H2,(H2,20,21,22);1H.

What are the key properties of 2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?

2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 516.41 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-nitrophenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111651223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).