2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide

C25H43IN6 — CID 110999822

About 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide (PubChem CID 110999822) has the molecular formula C25H43IN6 and a molecular weight of 554.57 g/mol. Its IUPAC name is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide
• PubChem CID: 110999822
• Molecular Formula: C25H43IN6
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.26
• IUPAC Name: 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)NC(C)CCCN(CC)CC.I
• InChI: InChI=1S/C25H42N6.HI/c1-7-26-25(28-20(4)14-13-17-30(8-2)9-3)27-18-24-21(5)29-31(22(24)6)19-23-15-11-10-12-16-23;/h10-12,15-16,20H,7-9,13-14,17-19H2,1-6H3,(H2,26,27,28);1H
• InChIKey: HSCRRZDLUIWSHW-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	4.73
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 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide (CID 110999822) is 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(Cc2ccccc2)c1C)NC(C)CCCN(CC)CC.I.

What is the InChIKey of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide?

The InChIKey is HSCRRZDLUIWSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6.HI/c1-7-26-25(28-20(4)14-13-17-30(8-2)9-3)27-18-24-21(5)29-31(22(24)6)19-23-15-11-10-12-16-23;/h10-12,15-16,20H,7-9,13-14,17-19H2,1-6H3,(H2,26,27,28);1H.

What are the key properties of 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide?

2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide has a molecular weight of 554.57 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[5-(diethylamino)pentan-2-yl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 110999822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).