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

C17H33IN6O — CID 111607782

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

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (PubChem CID 111607782) has the molecular formula C17H33IN6O and a molecular weight of 464.40 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-methyl-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-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111607782
• Molecular Formula: C17H33IN6O
• Molecular Weight: 464.40 g/mol
• Exact Mass: 464.18
• IUPAC Name: 1-(2-methoxy-2-methylpropyl)-2-methyl-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(/NCCCc1nnc2n1CCCCC2)NCC(C)(C)OC.I
• InChI: InChI=1S/C17H32N6O.HI/c1-17(2,24-4)13-20-16(18-3)19-11-8-10-15-22-21-14-9-6-5-7-12-23(14)15;/h5-13H2,1-4H3,(H2,18,19,20);1H
• InChIKey: VFJODDJHDRAVQP-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.40
LogP ≤ 5	2.15
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 1-(2-methoxy-2-methylpropyl)-2-methyl-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-(2-methoxy-2-methylpropyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide (CID 111607782) is 1-(2-methoxy-2-methylpropyl)-2-methyl-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-(2-methoxy-2-methylpropyl)-2-methyl-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-(2-methoxy-2-methylpropyl)-2-methyl-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(/NCCCc1nnc2n1CCCCC2)NCC(C)(C)OC.I.

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

The InChIKey is VFJODDJHDRAVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O.HI/c1-17(2,24-4)13-20-16(18-3)19-11-8-10-15-22-21-14-9-6-5-7-12-23(14)15;/h5-13H2,1-4H3,(H2,18,19,20);1H.

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

1-(2-methoxy-2-methylpropyl)-2-methyl-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 464.40 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxy-2-methylpropyl)-2-methyl-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 111607782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).