1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C23H29IN6 — CID 111973879

About 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111973879) has the molecular formula C23H29IN6 and a molecular weight of 516.43 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111973879
• Molecular Formula: C23H29IN6
• Molecular Weight: 516.43 g/mol
• Exact Mass: 516.15
• IUPAC Name: 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1cnc2ccccc21)NCCc1c[nH]c2cc(C)ccc12.I
• InChI: InChI=1S/C23H28N6.HI/c1-17-8-9-19-18(15-27-21(19)14-17)10-12-26-23(24-2)25-11-5-13-29-16-28-20-6-3-4-7-22(20)29;/h3-4,6-9,14-16,27H,5,10-13H2,1-2H3,(H2,24,25,26);1H
• InChIKey: YWFPTQQJGQLSIZ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 70.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.43
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111973879) is 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCn1cnc2ccccc21)NCCc1c[nH]c2cc(C)ccc12.I.

What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is YWFPTQQJGQLSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6.HI/c1-17-8-9-19-18(15-27-21(19)14-17)10-12-26-23(24-2)25-11-5-13-29-16-28-20-6-3-4-7-22(20)29;/h3-4,6-9,14-16,27H,5,10-13H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 516.43 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111973879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).