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

C23H31IN6O3 — CID 111841999

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

1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111841999) has the molecular formula C23H31IN6O3 and a molecular weight of 566.44 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111841999
• Molecular Formula: C23H31IN6O3
• Molecular Weight: 566.44 g/mol
• Exact Mass: 566.15
• IUPAC Name: 1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
• SMILES: COCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCn1c(C)nc2ccccc21.I
• InChI: InChI=1S/C23H30N6O3.HI/c1-18-27-21-7-3-4-8-22(21)28(18)15-5-13-24-23(25-14-6-16-32-2)26-17-19-9-11-20(12-10-19)29(30)31;/h3-4,7-12H,5-6,13-17H2,1-2H3,(H2,24,25,26);1H
• InChIKey: KYKTUKPASGHFFS-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 106.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.44
LogP ≤ 5	4.03
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111841999) is 1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is COCCCN/C(=N\Cc1ccc([N+](=O)[O-])cc1)NCCCn1c(C)nc2ccccc21.I.

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

The InChIKey is KYKTUKPASGHFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3.HI/c1-18-27-21-7-3-4-8-22(21)28(18)15-5-13-24-23(25-14-6-16-32-2)26-17-19-9-11-20(12-10-19)29(30)31;/h3-4,7-12H,5-6,13-17H2,1-2H3,(H2,24,25,26);1H.

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

1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 566.44 g/mol, XLogP of 4.03, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111841999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).