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

C25H40IN7 — CID 111583489

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

2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111583489) has the molecular formula C25H40IN7 and a molecular weight of 565.55 g/mol. Its IUPAC name is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-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: 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111583489
• Molecular Formula: C25H40IN7
• Molecular Weight: 565.55 g/mol
• Exact Mass: 565.24
• IUPAC Name: 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCCN1Cc1ccccc1)NCCCc1nnc2n1CCCCC2.I
• InChI: InChI=1S/C25H39N7.HI/c1-2-26-25(27-16-9-15-24-30-29-23-14-7-4-8-18-32(23)24)28-19-22-13-10-17-31(22)20-21-11-5-3-6-12-21;/h3,5-6,11-12,22H,2,4,7-10,13-20H2,1H3,(H2,26,27,28);1H
• InChIKey: PFVBWZFTPPCNCW-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.55
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-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 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111583489) is 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-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 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-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 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC1CCCN1Cc1ccccc1)NCCCc1nnc2n1CCCCC2.I.

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

The InChIKey is PFVBWZFTPPCNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N7.HI/c1-2-26-25(27-16-9-15-24-30-29-23-14-7-4-8-18-32(23)24)28-19-22-13-10-17-31(22)20-21-11-5-3-6-12-21;/h3,5-6,11-12,22H,2,4,7-10,13-20H2,1H3,(H2,26,27,28);1H.

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

2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-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 565.55 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzylpyrrolidin-2-yl)methyl]-1-ethyl-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 111583489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).