1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

C21H32IN5S — CID 111583661

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111583661) has the molecular formula C21H32IN5S and a molecular weight of 513.49 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111583661
• Molecular Formula: C21H32IN5S
• Molecular Weight: 513.49 g/mol
• Exact Mass: 513.14
• IUPAC Name: 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCc1nc(C)cs1)NCC1CCCN1Cc1ccccc1.I
• InChI: InChI=1S/C21H31N5S.HI/c1-17-16-27-20(25-17)11-6-12-23-21(22-2)24-14-19-10-7-13-26(19)15-18-8-4-3-5-9-18;/h3-5,8-9,16,19H,6-7,10-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: HEAQUVMTUYDAFC-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.49
LogP ≤ 5	3.83
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 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide (CID 111583661) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is C/N=C(\NCCCc1nc(C)cs1)NCC1CCCN1Cc1ccccc1.I.

What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is HEAQUVMTUYDAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S.HI/c1-17-16-27-20(25-17)11-6-12-23-21(22-2)24-14-19-10-7-13-26(19)15-18-8-4-3-5-9-18;/h3-5,8-9,16,19H,6-7,10-15H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide?

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 513.49 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111583661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).