1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide

C21H47IN6 — CID 111248422

About 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide (PubChem CID 111248422) has the molecular formula C21H47IN6 and a molecular weight of 510.55 g/mol. Its IUPAC name is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
• PubChem CID: 111248422
• Molecular Formula: C21H47IN6
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.29
• IUPAC Name: 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)CN1CCN(CC)CC1)NCCN(C(C)C)C(C)C.I
• InChI: InChI=1S/C21H46N6.HI/c1-8-22-21(23-10-11-27(18(3)4)19(5)6)24-16-20(7)17-26-14-12-25(9-2)13-15-26;/h18-20H,8-17H2,1-7H3,(H2,22,23,24);1H
• InChIKey: MUTNSRDYXCZDBP-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 46.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	2.55
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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide (CID 111248422) is 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCN(CC)CC1)NCCN(C(C)C)C(C)C.I.

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

The InChIKey is MUTNSRDYXCZDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N6.HI/c1-8-22-21(23-10-11-27(18(3)4)19(5)6)24-16-20(7)17-26-14-12-25(9-2)13-15-26;/h18-20H,8-17H2,1-7H3,(H2,22,23,24);1H.

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

1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide has a molecular weight of 510.55 g/mol, XLogP of 2.55, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide is sourced from PubChem (CID 111248422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).