2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide

C23H42IN5O — CID 111990480

About 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide (PubChem CID 111990480) has the molecular formula C23H42IN5O and a molecular weight of 531.53 g/mol. Its IUPAC name is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111990480
• Molecular Formula: C23H42IN5O
• Molecular Weight: 531.53 g/mol
• Exact Mass: 531.24
• IUPAC Name: 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCC(CC)(CC)CCO.I
• InChI: InChI=1S/C23H41N5O.HI/c1-4-23(5-2,12-16-29)19-27-22(24-6-3)26-18-20-11-13-25-21(17-20)28-14-9-7-8-10-15-28;/h11,13,17,29H,4-10,12,14-16,18-19H2,1-3H3,(H2,24,26,27);1H
• InChIKey: WBMRWWZIUQXANX-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 72.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.53
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
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-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide (CID 111990480) is 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccnc(N2CCCCCC2)c1)NCC(CC)(CC)CCO.I.

What is the InChIKey of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide?

The InChIKey is WBMRWWZIUQXANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O.HI/c1-4-23(5-2,12-16-29)19-27-22(24-6-3)26-18-20-11-13-25-21(17-20)28-14-9-7-8-10-15-28;/h11,13,17,29H,4-10,12,14-16,18-19H2,1-3H3,(H2,24,26,27);1H.

What are the key properties of 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide?

2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide has a molecular weight of 531.53 g/mol, XLogP of 4.32, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(2,2-diethyl-4-hydroxybutyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111990480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).