2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

C23H32IN5O3 — CID 111353021

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111353021) has the molecular formula C23H32IN5O3 and a molecular weight of 553.45 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111353021
• Molecular Formula: C23H32IN5O3
• Molecular Weight: 553.45 g/mol
• Exact Mass: 553.15
• IUPAC Name: 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1c(OC)cc(OC)cc1OC.I
• InChI: InChI=1S/C23H31N5O3.HI/c1-16-27-19-9-6-7-10-20(19)28(16)12-8-11-25-23(24-2)26-15-18-21(30-4)13-17(29-3)14-22(18)31-5;/h6-7,9-10,13-14H,8,11-12,15H2,1-5H3,(H2,24,25,26);1H
• InChIKey: AGKBMODFNBHMRQ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 81.93 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	553.45
LogP ≤ 5	3.74
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-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111353021) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1c(OC)cc(OC)cc1OC.I.

What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is AGKBMODFNBHMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3.HI/c1-16-27-19-9-6-7-10-20(19)28(16)12-8-11-25-23(24-2)26-15-18-21(30-4)13-17(29-3)14-22(18)31-5;/h6-7,9-10,13-14H,8,11-12,15H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 553.45 g/mol, XLogP of 3.74, 9 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-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111353021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).