2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

C19H33IN6OS — CID 111717713

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111717713) has the molecular formula C19H33IN6OS and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111717713
• Molecular Formula: C19H33IN6OS
• Molecular Weight: 520.49 g/mol
• Exact Mass: 520.15
• IUPAC Name: 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
• SMILES: CCOC(CCN/C(=N\Cc1nnc(C)n1C)NCc1cccs1)C(C)C.I
• InChI: InChI=1S/C19H32N6OS.HI/c1-6-26-17(14(2)3)9-10-20-19(21-12-16-8-7-11-27-16)22-13-18-24-23-15(4)25(18)5;/h7-8,11,14,17H,6,9-10,12-13H2,1-5H3,(H2,20,21,22);1H
• InChIKey: WDLPZEJQEFGGPE-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.49
LogP ≤ 5	3.49
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide (CID 111717713) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is CCOC(CCN/C(=N\Cc1nnc(C)n1C)NCc1cccs1)C(C)C.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

The InChIKey is WDLPZEJQEFGGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6OS.HI/c1-6-26-17(14(2)3)9-10-20-19(21-12-16-8-7-11-27-16)22-13-18-24-23-15(4)25(18)5;/h7-8,11,14,17H,6,9-10,12-13H2,1-5H3,(H2,20,21,22);1H.

What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide?

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 520.49 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-ethoxy-4-methylpentyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111717713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).