1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C22H37IN6 — CID 111209111

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111209111) has the molecular formula C22H37IN6 and a molecular weight of 512.48 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111209111
• Molecular Formula: C22H37IN6
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.21
• IUPAC Name: 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: CCN1CCN(c2cc(CN/C(=N/C)NCCC3=CCCCC3)ccn2)CC1.I
• InChI: InChI=1S/C22H36N6.HI/c1-3-27-13-15-28(16-14-27)21-17-20(10-11-24-21)18-26-22(23-2)25-12-9-19-7-5-4-6-8-19;/h7,10-11,17H,3-6,8-9,12-16,18H2,1-2H3,(H2,23,25,26);1H
• InChIKey: JCQQJZWLUUCZDY-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	3.40
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111209111) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide is CCN1CCN(c2cc(CN/C(=N/C)NCCC3=CCCCC3)ccn2)CC1.I.

What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is JCQQJZWLUUCZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6.HI/c1-3-27-13-15-28(16-14-27)21-17-20(10-11-24-21)18-26-22(23-2)25-12-9-19-7-5-4-6-8-19;/h7,10-11,17H,3-6,8-9,12-16,18H2,1-2H3,(H2,23,25,26);1H.

What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111209111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).