2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

C22H44IN7O — CID 111510314

About 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111510314) has the molecular formula C22H44IN7O and a molecular weight of 549.55 g/mol. Its IUPAC name is 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111510314
• Molecular Formula: C22H44IN7O
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.27
• IUPAC Name: 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: CCCCC(CC)C/N=C(\NCCn1cnnc1CC)NCC(C)N1CCOCC1.I
• InChI: InChI=1S/C22H43N7O.HI/c1-5-8-9-20(6-2)17-25-22(23-10-11-29-18-26-27-21(29)7-3)24-16-19(4)28-12-14-30-15-13-28;/h18-20H,5-17H2,1-4H3,(H2,23,24,25);1H
• InChIKey: SWDFFGGJXKYACQ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111510314) is 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCCCC(CC)C/N=C(\NCCn1cnnc1CC)NCC(C)N1CCOCC1.I.

What is the InChIKey of 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is SWDFFGGJXKYACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N7O.HI/c1-5-8-9-20(6-2)17-25-22(23-10-11-29-18-26-27-21(29)7-3)24-16-19(4)28-12-14-30-15-13-28;/h18-20H,5-17H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?

2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 549.55 g/mol, XLogP of 2.93, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-ethylhexyl)-1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111510314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).