1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

C19H35IN6OS — CID 111536258

About 1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide

1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (PubChem CID 111536258) has the molecular formula C19H35IN6OS and a molecular weight of 522.50 g/mol. Its IUPAC name is 1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
• PubChem CID: 111536258
• Molecular Formula: C19H35IN6OS
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.16
• IUPAC Name: 1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ncc(CC)s1)NCCCN1CCCC1C(=O)N(C)C.I
• InChI: InChI=1S/C19H34N6OS.HI/c1-5-15-13-22-17(27-15)14-23-19(20-6-2)21-10-8-12-25-11-7-9-16(25)18(26)24(3)4;/h13,16H,5-12,14H2,1-4H3,(H2,20,21,23);1H
• InChIKey: RJPRHJZNCVMDSA-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	2.32
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-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

The IUPAC name of 1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide (CID 111536258) is 1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide.

What is the SMILES notation for 1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

The canonical SMILES for 1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is CCN/C(=N\Cc1ncc(CC)s1)NCCCN1CCCC1C(=O)N(C)C.I.

What is the InChIKey of 1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

The InChIKey is RJPRHJZNCVMDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N6OS.HI/c1-5-15-13-22-17(27-15)14-23-19(20-6-2)21-10-8-12-25-11-7-9-16(25)18(26)24(3)4;/h13,16H,5-12,14H2,1-4H3,(H2,20,21,23);1H.

What are the key properties of 1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide?

1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 522.50 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 111536258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).