2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

C22H31IN6 — CID 111720842

About 2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide

2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (PubChem CID 111720842) has the molecular formula C22H31IN6 and a molecular weight of 506.44 g/mol. Its IUPAC name is 2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
• PubChem CID: 111720842
• Molecular Formula: C22H31IN6
• Molecular Weight: 506.44 g/mol
• Exact Mass: 506.17
• IUPAC Name: 2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
• SMILES: CN1CCN(c2ccc(C/N=C(\N)Nc3cccc4c3CCCC4)cn2)CC1.I
• InChI: InChI=1S/C22H30N6.HI/c1-27-11-13-28(14-12-27)21-10-9-17(15-24-21)16-25-22(23)26-20-8-4-6-18-5-2-3-7-19(18)20;/h4,6,8-10,15H,2-3,5,7,11-14,16H2,1H3,(H3,23,25,26);1H
• InChIKey: FVAHBXLDBNPDBI-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 69.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	3.26
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-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The IUPAC name of 2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide (CID 111720842) is 2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The canonical SMILES for 2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is CN1CCN(c2ccc(C/N=C(\N)Nc3cccc4c3CCCC4)cn2)CC1.I.

What is the InChIKey of 2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

The InChIKey is FVAHBXLDBNPDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6.HI/c1-27-11-13-28(14-12-27)21-10-9-17(15-24-21)16-25-22(23)26-20-8-4-6-18-5-2-3-7-19(18)20;/h4,6,8-10,15H,2-3,5,7,11-14,16H2,1H3,(H3,23,25,26);1H.

What are the key properties of 2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide?

2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide has a molecular weight of 506.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide is sourced from PubChem (CID 111720842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).