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;hydroiodide

C21H39IN6 — CID 109483362

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;hydroiodide

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;hydroiodide (PubChem CID 109483362) has the molecular formula C21H39IN6 and a molecular weight of 502.49 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;hydroiodide.

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;hydroiodide
• PubChem CID: 109483362
• Molecular Formula: C21H39IN6
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.23
• 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;hydroiodide
• SMILES: C=CCCCCCN(C)/C(=N/CCCc1nnc2n1CCCCC2)NCC.I
• InChI: InChI=1S/C21H38N6.HI/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);1H
• InChIKey: ZBBOHSONHRXRTD-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	4.20
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': 'iodine', '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;hydroiodide?

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;hydroiodide (CID 109483362) 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;hydroiodide.

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;hydroiodide?

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;hydroiodide is C=CCCCCCN(C)/C(=N/CCCc1nnc2n1CCCCC2)NCC.I.

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;hydroiodide?

The InChIKey is ZBBOHSONHRXRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6.HI/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);1H.

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;hydroiodide?

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;hydroiodide has a molecular weight of 502.49 g/mol, XLogP of 4.20, 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;hydroiodide is sourced from PubChem (CID 109483362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).