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

C21H39IN6O2 — CID 111644115

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

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111644115) has the molecular formula C21H39IN6O2 and a molecular weight of 534.49 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-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-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111644115
• Molecular Formula: C21H39IN6O2
• Molecular Weight: 534.49 g/mol
• Exact Mass: 534.22
• IUPAC Name: 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCOCC1)NCCCc1nnc2n1CCCCC2.I
• InChI: InChI=1S/C21H38N6O2.HI/c1-22-21(24-12-6-14-29-17-18-9-15-28-16-10-18)23-11-5-8-20-26-25-19-7-3-2-4-13-27(19)20;/h18H,2-17H2,1H3,(H2,22,23,24);1H
• InChIKey: REQIDQBCWGIKLJ-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.49
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-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-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111644115) is 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-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-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-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-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCCCc1nnc2n1CCCCC2.I.

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

The InChIKey is REQIDQBCWGIKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N6O2.HI/c1-22-21(24-12-6-14-29-17-18-9-15-28-16-10-18)23-11-5-8-20-26-25-19-7-3-2-4-13-27(19)20;/h18H,2-17H2,1H3,(H2,22,23,24);1H.

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

2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-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 534.49 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-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 111644115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).