2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide

C23H45IN6 — CID 111994384

About 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 111994384) has the molecular formula C23H45IN6 and a molecular weight of 532.56 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 111994384
• Molecular Formula: C23H45IN6
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.28
• IUPAC Name: 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: C=C(C)CN1CCC(N/C(=N\C)NCC2(N3CCCCC3)CCN(C)CC2)CC1.I
• InChI: InChI=1S/C23H44N6.HI/c1-20(2)18-28-14-8-21(9-15-28)26-22(24-3)25-19-23(10-16-27(4)17-11-23)29-12-6-5-7-13-29;/h21H,1,5-19H2,2-4H3,(H2,24,25,26);1H
• InChIKey: SXVCBQHLHVLZMV-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 46.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	2.76
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 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide (CID 111994384) is 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide is C=C(C)CN1CCC(N/C(=N\C)NCC2(N3CCCCC3)CCN(C)CC2)CC1.I.

What is the InChIKey of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is SXVCBQHLHVLZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N6.HI/c1-20(2)18-28-14-8-21(9-15-28)26-22(24-3)25-19-23(10-16-27(4)17-11-23)29-12-6-5-7-13-29;/h21H,1,5-19H2,2-4H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide?

2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 532.56 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 111994384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).