1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H38IN7 — CID 111692109

About 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111692109) has the molecular formula C22H38IN7 and a molecular weight of 527.50 g/mol. Its IUPAC name is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111692109
• Molecular Formula: C22H38IN7
• Molecular Weight: 527.50 g/mol
• Exact Mass: 527.22
• IUPAC Name: 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCCN(C(C)C)C(C)C.I
• InChI: InChI=1S/C22H37N7.HI/c1-6-24-22(25-11-8-12-29(18(2)3)19(4)5)26-14-20-9-7-10-21(13-20)15-28-17-23-16-27-28;/h7,9-10,13,16-19H,6,8,11-12,14-15H2,1-5H3,(H2,24,25,26);1H
• InChIKey: VGFGEDDXOJJIEB-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111692109) is 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCCN(C(C)C)C(C)C.I.

What is the InChIKey of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is VGFGEDDXOJJIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7.HI/c1-6-24-22(25-11-8-12-29(18(2)3)19(4)5)26-14-20-9-7-10-21(13-20)15-28-17-23-16-27-28;/h7,9-10,13,16-19H,6,8,11-12,14-15H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.50 g/mol, XLogP of 3.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111692109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).