1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

C22H42IN7O2 — CID 111936510

About 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111936510) has the molecular formula C22H42IN7O2 and a molecular weight of 563.53 g/mol. Its IUPAC name is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111936510
• Molecular Formula: C22H42IN7O2
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.24
• IUPAC Name: 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
• SMILES: CCC(CC)C(CN/C(=N\C)NCCCn1nc2n(c1=O)CCCC2)N1CCOCC1.I
• InChI: InChI=1S/C22H41N7O2.HI/c1-4-18(5-2)19(27-13-15-31-16-14-27)17-25-21(23-3)24-10-8-12-29-22(30)28-11-7-6-9-20(28)26-29;/h18-19H,4-17H2,1-3H3,(H2,23,24,25);1H
• InChIKey: ZNDULEOWECUGOL-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 88.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 111936510) is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is CCC(CC)C(CN/C(=N\C)NCCCn1nc2n(c1=O)CCCC2)N1CCOCC1.I.

What is the InChIKey of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is ZNDULEOWECUGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N7O2.HI/c1-4-18(5-2)19(27-13-15-31-16-14-27)17-25-21(23-3)24-10-8-12-29-22(30)28-11-7-6-9-20(28)26-29;/h18-19H,4-17H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111936510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).