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

C21H38N6 — CID 109483363

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

3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (PubChem CID 109483363) has the molecular formula C21H38N6 and a molecular weight of 374.58 g/mol. Its IUPAC name is 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• PubChem CID: 109483363
• Molecular Formula: C21H38N6
• Molecular Weight: 374.58 g/mol
• Exact Mass: 374.32
• IUPAC Name: 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
• SMILES: C=CCCCCCN(C)/C(=N/CCCc1nnc2n1CCCCC2)NCC
• InChI: InChI=1S/C21H38N6/c1-4-6-7-8-11-17-26(3)21(22-5-2)23-16-13-15-20-25-24-19-14-10-9-12-18-27(19)20/h4H,1,5-18H2,2-3H3,(H,22,23)
• InChIKey: PZQRPVTWRTZSIC-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.58
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine (CID 109483363) is 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine.

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

The canonical SMILES for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is C=CCCCCCN(C)/C(=N/CCCc1nnc2n1CCCCC2)NCC.

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

The InChIKey is PZQRPVTWRTZSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6/c1-4-6-7-8-11-17-26(3)21(22-5-2)23-16-13-15-20-25-24-19-14-10-9-12-18-27(19)20/h4H,1,5-18H2,2-3H3,(H,22,23).

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

3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine has a molecular weight of 374.58 g/mol, XLogP of 3.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-1-hept-6-enyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine is sourced from PubChem (CID 109483363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).