1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

C24H41IN6O — CID 111996430

About 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111996430) has the molecular formula C24H41IN6O and a molecular weight of 556.54 g/mol. Its IUPAC name is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 111996430
• Molecular Formula: C24H41IN6O
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.24
• IUPAC Name: 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccnc(N2CCCCCC2)c1)NC1CCN(CC2CCOC2)CC1.I
• InChI: InChI=1S/C24H40N6O.HI/c1-25-24(28-22-7-13-29(14-8-22)18-21-9-15-31-19-21)27-17-20-6-10-26-23(16-20)30-11-4-2-3-5-12-30;/h6,10,16,21-22H,2-5,7-9,11-15,17-19H2,1H3,(H2,25,27,28);1H
• InChIKey: QJSDQCPDKDXFHL-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 65.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide (CID 111996430) is 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is C/N=C(\NCc1ccnc(N2CCCCCC2)c1)NC1CCN(CC2CCOC2)CC1.I.

What is the InChIKey of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is QJSDQCPDKDXFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O.HI/c1-25-24(28-22-7-13-29(14-8-22)18-21-9-15-31-19-21)27-17-20-6-10-26-23(16-20)30-11-4-2-3-5-12-30;/h6,10,16,21-22H,2-5,7-9,11-15,17-19H2,1H3,(H2,25,27,28);1H.

What are the key properties of 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide?

1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 556.54 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-methyl-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111996430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).