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

C20H37IN6 — CID 109483584

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

1-hept-6-enyl-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 109483584) has the molecular formula C20H37IN6 and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-hept-6-enyl-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-hept-6-enyl-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 109483584
• Molecular Formula: C20H37IN6
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.21
• IUPAC Name: 1-hept-6-enyl-1,2-dimethyl-3-[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\C)NCCCc1nnc2n1CCCCC2.I
• InChI: InChI=1S/C20H36N6.HI/c1-4-5-6-7-10-16-25(3)20(21-2)22-15-12-14-19-24-23-18-13-9-8-11-17-26(18)19;/h4H,1,5-17H2,2-3H3,(H,21,22);1H
• InChIKey: UKQPYSKWGDQYEL-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 58.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	3.81
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 1-hept-6-enyl-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-hept-6-enyl-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 109483584) is 1-hept-6-enyl-1,2-dimethyl-3-[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 1-hept-6-enyl-1,2-dimethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-hept-6-enyl-1,2-dimethyl-3-[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\C)NCCCc1nnc2n1CCCCC2.I.

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

The InChIKey is UKQPYSKWGDQYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N6.HI/c1-4-5-6-7-10-16-25(3)20(21-2)22-15-12-14-19-24-23-18-13-9-8-11-17-26(18)19;/h4H,1,5-17H2,2-3H3,(H,21,22);1H.

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

1-hept-6-enyl-1,2-dimethyl-3-[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 488.46 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hept-6-enyl-1,2-dimethyl-3-[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 109483584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).