1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C19H36N6 — CID 111204744

About 1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111204744) has the molecular formula C19H36N6 and a molecular weight of 348.54 g/mol. Its IUPAC name is 1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• PubChem CID: 111204744
• Molecular Formula: C19H36N6
• Molecular Weight: 348.54 g/mol
• Exact Mass: 348.30
• IUPAC Name: 1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
• SMILES: CCN/C(=N\Cc1nnc2n1CCCC2)NCCCCCCC(C)C
• InChI: InChI=1S/C19H36N6/c1-4-20-19(21-13-9-6-5-7-11-16(2)3)22-15-18-24-23-17-12-8-10-14-25(17)18/h16H,4-15H2,1-3H3,(H2,20,21,22)
• InChIKey: LPXOBPMRDZOXST-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 67.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	348.54
LogP ≤ 5	3.28
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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The IUPAC name of 1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111204744) is 1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

What is the SMILES notation for 1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

The canonical SMILES for 1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is CCN/C(=N\Cc1nnc2n1CCCC2)NCCCCCCC(C)C.

What is the InChIKey of 1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

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

What are the key properties of 1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?

1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 348.54 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(7-methyloctyl)-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111204744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).