2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C24H35IN8 — CID 111351919

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111351919) has the molecular formula C24H35IN8 and a molecular weight of 562.50 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111351919
• Molecular Formula: C24H35IN8
• Molecular Weight: 562.50 g/mol
• Exact Mass: 562.20
• IUPAC Name: 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1cccnc1N1CCN(C)CC1.I
• InChI: InChI=1S/C24H34N8.HI/c1-19-29-21-9-4-5-10-22(21)32(19)13-7-12-27-24(25-2)28-18-20-8-6-11-26-23(20)31-16-14-30(3)15-17-31;/h4-6,8-11H,7,12-18H2,1-3H3,(H2,25,27,28);1H
• InChIKey: WCPAYXAXXSDWRS-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 73.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	2.86
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-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111351919) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1cccnc1N1CCN(C)CC1.I.

What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The InChIKey is WCPAYXAXXSDWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8.HI/c1-19-29-21-9-4-5-10-22(21)32(19)13-7-12-27-24(25-2)28-18-20-8-6-11-26-23(20)31-16-14-30(3)15-17-31;/h4-6,8-11H,7,12-18H2,1-3H3,(H2,25,27,28);1H.

What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 562.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111351919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).