2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

C17H26IN5O — CID 119954374

About 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide

2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (PubChem CID 119954374) has the molecular formula C17H26IN5O and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
• PubChem CID: 119954374
• Molecular Formula: C17H26IN5O
• Molecular Weight: 443.33 g/mol
• Exact Mass: 443.12
• IUPAC Name: 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
• SMILES: I.N/C(=N\CC1CN2CCN1CC2)NC1CCOc2ccccc21
• InChI: InChI=1S/C17H25N5O.HI/c18-17(19-11-13-12-21-6-8-22(13)9-7-21)20-15-5-10-23-16-4-2-1-3-14(15)16;/h1-4,13,15H,5-12H2,(H3,18,19,20);1H
• InChIKey: ZRNISXYOOMPJIF-UHFFFAOYSA-N
• XLogP: 1.03
• TPSA: 66.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.33
LogP ≤ 5	1.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

The IUPAC name of 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide (CID 119954374) is 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

The canonical SMILES for 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is I.N/C(=N\CC1CN2CCN1CC2)NC1CCOc2ccccc21.

What is the InChIKey of 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

The InChIKey is ZRNISXYOOMPJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O.HI/c18-17(19-11-13-12-21-6-8-22(13)9-7-21)20-15-5-10-23-16-4-2-1-3-14(15)16;/h1-4,13,15H,5-12H2,(H3,18,19,20);1H.

What are the key properties of 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide?

2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide has a molecular weight of 443.33 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 119954374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).