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

C22H33IN6O2 — CID 111367860

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

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-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 111367860) has the molecular formula C22H33IN6O2 and a molecular weight of 540.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-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: 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-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: 111367860
• Molecular Formula: C22H33IN6O2
• Molecular Weight: 540.45 g/mol
• Exact Mass: 540.17
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nnc2n1CCCCC2)N(C)Cc1ccc2c(c1)OCO2.I
• InChI: InChI=1S/C22H32N6O2.HI/c1-3-23-22(27(2)15-17-10-11-18-19(14-17)30-16-29-18)24-12-7-9-21-26-25-20-8-5-4-6-13-28(20)21;/h10-11,14H,3-9,12-13,15-16H2,1-2H3,(H,23,24);1H
• InChIKey: PQBNIFYQLLTCNX-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 76.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.45
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
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 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-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 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111367860) is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-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 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-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 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nnc2n1CCCCC2)N(C)Cc1ccc2c(c1)OCO2.I.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-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 PQBNIFYQLLTCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O2.HI/c1-3-23-22(27(2)15-17-10-11-18-19(14-17)30-16-29-18)24-12-7-9-21-26-25-20-8-5-4-6-13-28(20)21;/h10-11,14H,3-9,12-13,15-16H2,1-2H3,(H,23,24);1H.

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

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-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 540.45 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-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 111367860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).