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

C22H27IN6 — CID 110996918

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

1-[3-(benzimidazol-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110996918) has the molecular formula C22H27IN6 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 110996918
• Molecular Formula: C22H27IN6
• Molecular Weight: 502.40 g/mol
• Exact Mass: 502.13
• IUPAC Name: 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCCn1cnc2ccccc21)NCCc1c[nH]c2ccccc12.I
• InChI: InChI=1S/C22H26N6.HI/c1-23-22(25-13-11-17-15-26-19-8-3-2-7-18(17)19)24-12-6-14-28-16-27-20-9-4-5-10-21(20)28;/h2-5,7-10,15-16,26H,6,11-14H2,1H3,(H2,23,24,25);1H
• InChIKey: OKLHSGGNIHSMPB-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 70.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	3.93
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]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110996918) is 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCn1cnc2ccccc21)NCCc1c[nH]c2ccccc12.I.

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

The InChIKey is OKLHSGGNIHSMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6.HI/c1-23-22(25-13-11-17-15-26-19-8-3-2-7-18(17)19)24-12-6-14-28-16-27-20-9-4-5-10-21(20)28;/h2-5,7-10,15-16,26H,6,11-14H2,1H3,(H2,23,24,25);1H.

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

1-[3-(benzimidazol-1-yl)propyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 502.40 g/mol, XLogP of 3.93, 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]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110996918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).