1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

C24H44IN7 — CID 111937438

About 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide

1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111937438) has the molecular formula C24H44IN7 and a molecular weight of 557.57 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• PubChem CID: 111937438
• Molecular Formula: C24H44IN7
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.27
• IUPAC Name: 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCC(C(C)C)N1CCCCCC1.I
• InChI: InChI=1S/C24H43N7.HI/c1-20(2)22(30-11-7-5-6-8-12-30)19-28-24(25-3)27-18-21-9-10-23(26-17-21)31-15-13-29(4)14-16-31;/h9-10,17,20,22H,5-8,11-16,18-19H2,1-4H3,(H2,25,27,28);1H
• InChIKey: MVYPKMCOWQCOQV-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 59.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	3.02
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)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111937438) is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(N2CCN(C)CC2)nc1)NCC(C(C)C)N1CCCCCC1.I.

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

The InChIKey is MVYPKMCOWQCOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N7.HI/c1-20(2)22(30-11-7-5-6-8-12-30)19-28-24(25-3)27-18-21-9-10-23(26-17-21)31-15-13-29(4)14-16-31;/h9-10,17,20,22H,5-8,11-16,18-19H2,1-4H3,(H2,25,27,28);1H.

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

1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 557.57 g/mol, XLogP of 3.02, 7 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)-3-methylbutyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111937438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).