2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

C20H34IN7S — CID 111515888

About 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 111515888) has the molecular formula C20H34IN7S and a molecular weight of 531.51 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111515888
• Molecular Formula: C20H34IN7S
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.16
• IUPAC Name: 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCn1cnnc1)NCC(c1cccs1)N1CCC(C)CC1.I
• InChI: InChI=1S/C20H33N7S.HI/c1-17-7-11-27(12-8-17)18(19-6-5-13-28-19)14-23-20(21-2)22-9-3-4-10-26-15-24-25-16-26;/h5-6,13,15-18H,3-4,7-12,14H2,1-2H3,(H2,21,22,23);1H
• InChIKey: WTEAYABODKNBEM-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.51
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 111515888) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1cnnc1)NCC(c1cccs1)N1CCC(C)CC1.I.

What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

The InChIKey is WTEAYABODKNBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N7S.HI/c1-17-7-11-27(12-8-17)18(19-6-5-13-28-19)14-23-20(21-2)22-9-3-4-10-26-15-24-25-16-26;/h5-6,13,15-18H,3-4,7-12,14H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 531.51 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111515888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).