1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

C23H41IN6 — CID 111351731

About 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111351731) has the molecular formula C23H41IN6 and a molecular weight of 528.53 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111351731
• Molecular Formula: C23H41IN6
• Molecular Weight: 528.53 g/mol
• Exact Mass: 528.24
• IUPAC Name: 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCCCCCN(C)C.I
• InChI: InChI=1S/C23H40N6.HI/c1-5-24-23(25-16-11-7-6-8-12-18-28(3)4)26-17-13-19-29-20(2)27-21-14-9-10-15-22(21)29;/h9-10,14-15H,5-8,11-13,16-19H2,1-4H3,(H2,24,25,26);1H
• InChIKey: ITPFKITWHLHTMG-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111351731) is 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCn1c(C)nc2ccccc21)NCCCCCCCN(C)C.I.

What is the InChIKey of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is ITPFKITWHLHTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N6.HI/c1-5-24-23(25-16-11-7-6-8-12-18-28(3)4)26-17-13-19-29-20(2)27-21-14-9-10-15-22(21)29;/h9-10,14-15H,5-8,11-13,16-19H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 528.53 g/mol, XLogP of 4.42, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111351731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).