1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

C21H36IN5O — CID 111713140

About 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111713140) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111713140
• Molecular Formula: C21H36IN5O
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.20
• IUPAC Name: 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCCC(CCO)C/N=C(\NCC)NCCCn1c(C)nc2ccccc21.I
• InChI: InChI=1S/C21H35N5O.HI/c1-4-9-18(12-15-27)16-24-21(22-5-2)23-13-8-14-26-17(3)25-19-10-6-7-11-20(19)26;/h6-7,10-11,18,27H,4-5,8-9,12-16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: WOECSQDUGFOXSY-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 74.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
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-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111713140) is 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCCn1c(C)nc2ccccc21.I.

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

The InChIKey is WOECSQDUGFOXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-4-9-18(12-15-27)16-24-21(22-5-2)23-13-8-14-26-17(3)25-19-10-6-7-11-20(19)26;/h6-7,10-11,18,27H,4-5,8-9,12-16H2,1-3H3,(H2,22,23,24);1H.

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

1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111713140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).