2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C26H40IN7 — CID 111411252

About 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111411252) has the molecular formula C26H40IN7 and a molecular weight of 577.56 g/mol. Its IUPAC name is 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111411252
• Molecular Formula: C26H40IN7
• Molecular Weight: 577.56 g/mol
• Exact Mass: 577.24
• IUPAC Name: 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(CN2CCCCC2)cc1)NCc1ccc(N2CCN(C)CC2)nc1.I
• InChI: InChI=1S/C26H39N7.HI/c1-27-26(29-18-22-6-8-23(9-7-22)21-32-12-4-3-5-13-32)30-20-24-10-11-25(28-19-24)33-16-14-31(2)15-17-33;/h6-11,19H,3-5,12-18,20-21H2,1-2H3,(H2,27,29,30);1H
• InChIKey: PVYAAIIZYRVWOX-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 59.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.56
LogP ≤ 5	3.30
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 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111411252) is 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(CN2CCCCC2)cc1)NCc1ccc(N2CCN(C)CC2)nc1.I.

What is the InChIKey of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is PVYAAIIZYRVWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N7.HI/c1-27-26(29-18-22-6-8-23(9-7-22)21-32-12-4-3-5-13-32)30-20-24-10-11-25(28-19-24)33-16-14-31(2)15-17-33;/h6-11,19H,3-5,12-18,20-21H2,1-2H3,(H2,27,29,30);1H.

What are the key properties of 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111411252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).