1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine

C19H36N6 — CID 111128089

About 1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine

1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (PubChem CID 111128089) has the molecular formula C19H36N6 and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

Molecular Properties

• Compound Name: 1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
• PubChem CID: 111128089
• Molecular Formula: C19H36N6
• Molecular Weight: 348.54 g/mol
• Exact Mass: 348.30
• IUPAC Name: 1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
• SMILES: CCCCC(CC)CN/C(=N\C)NCCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H36N6/c1-4-6-10-16(5-2)15-22-19(20-3)21-13-12-18-24-23-17-11-8-7-9-14-25(17)18/h16H,4-15H2,1-3H3,(H2,20,21,22)
• InChIKey: FYOFGSGXWQBKGY-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.54
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?

The IUPAC name of 1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine (CID 111128089) is 1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine.

What is the SMILES notation for 1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?

The canonical SMILES for 1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is CCCCC(CC)CN/C(=N\C)NCCc1nnc2n1CCCCC2.

What is the InChIKey of 1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?

The InChIKey is FYOFGSGXWQBKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N6/c1-4-6-10-16(5-2)15-22-19(20-3)21-13-12-18-24-23-17-11-8-7-9-14-25(17)18/h16H,4-15H2,1-3H3,(H2,20,21,22).

What are the key properties of 1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine?

1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine has a molecular weight of 348.54 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-ethylhexyl)-2-methyl-3-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine is sourced from PubChem (CID 111128089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).