1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide

C23H31IN8 — CID 111766578

About 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111766578) has the molecular formula C23H31IN8 and a molecular weight of 546.46 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111766578
• Molecular Formula: C23H31IN8
• Molecular Weight: 546.46 g/mol
• Exact Mass: 546.17
• IUPAC Name: 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCc1nnc2ccccn12.I
• InChI: InChI=1S/C23H30N8.HI/c1-3-24-23(25-14-8-13-22-29-28-21-12-6-7-16-31(21)22)26-15-9-17-30-18(2)27-19-10-4-5-11-20(19)30;/h4-7,10-12,16H,3,8-9,13-15,17H2,1-2H3,(H2,24,25,26);1H
• InChIKey: PFMVBGBYJPSCQC-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 84.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.46
LogP ≤ 5	3.58
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 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide (CID 111766578) is 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCc1nnc2ccccn12.I.

What is the InChIKey of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?

The InChIKey is PFMVBGBYJPSCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8.HI/c1-3-24-23(25-14-8-13-22-29-28-21-12-6-7-16-31(21)22)26-15-9-17-30-18(2)27-19-10-4-5-11-20(19)30;/h4-7,10-12,16H,3,8-9,13-15,17H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide has a molecular weight of 546.46 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111766578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).