2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C19H30IN5OS — CID 111536194

About 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111536194) has the molecular formula C19H30IN5OS and a molecular weight of 503.45 g/mol. Its IUPAC name is 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111536194
• Molecular Formula: C19H30IN5OS
• Molecular Weight: 503.45 g/mol
• Exact Mass: 503.12
• IUPAC Name: 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCCCOc1ncccc1C/N=C(\NCC)NCc1ncc(CC)s1.I
• InChI: InChI=1S/C19H29N5OS.HI/c1-4-7-11-25-18-15(9-8-10-21-18)12-23-19(20-6-3)24-14-17-22-13-16(5-2)26-17;/h8-10,13H,4-7,11-12,14H2,1-3H3,(H2,20,23,24);1H
• InChIKey: XRFXWVUMDRPIBM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 71.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.45
LogP ≤ 5	4.15
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 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111536194) is 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is CCCCOc1ncccc1C/N=C(\NCC)NCc1ncc(CC)s1.I.

What is the InChIKey of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is XRFXWVUMDRPIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5OS.HI/c1-4-7-11-25-18-15(9-8-10-21-18)12-23-19(20-6-3)24-14-17-22-13-16(5-2)26-17;/h8-10,13H,4-7,11-12,14H2,1-3H3,(H2,20,23,24);1H.

What are the key properties of 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?

2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 503.45 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111536194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).