2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

C21H47IN6 — CID 111692843

About 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide

2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111692843) has the molecular formula C21H47IN6 and a molecular weight of 510.55 g/mol. Its IUPAC name is 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111692843
• Molecular Formula: C21H47IN6
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.29
• IUPAC Name: 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN(C(C)C)C(C)C)NCCCCN1CCN(C)CC1.I
• InChI: InChI=1S/C21H46N6.HI/c1-7-22-21(24-12-10-14-27(19(2)3)20(4)5)23-11-8-9-13-26-17-15-25(6)16-18-26;/h19-20H,7-18H2,1-6H3,(H2,22,23,24);1H
• InChIKey: MRLLLLKSATVXML-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 46.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide (CID 111692843) is 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCN(C(C)C)C(C)C)NCCCCN1CCN(C)CC1.I.

What is the InChIKey of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

The InChIKey is MRLLLLKSATVXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N6.HI/c1-7-22-21(24-12-10-14-27(19(2)3)20(4)5)23-11-8-9-13-26-17-15-25(6)16-18-26;/h19-20H,7-18H2,1-6H3,(H2,22,23,24);1H.

What are the key properties of 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide?

2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 510.55 g/mol, XLogP of 2.70, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111692843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).