1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

C19H29ClIN5OS — CID 111702401

About 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111702401) has the molecular formula C19H29ClIN5OS and a molecular weight of 537.90 g/mol. Its IUPAC name is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111702401
• Molecular Formula: C19H29ClIN5OS
• Molecular Weight: 537.90 g/mol
• Exact Mass: 537.08
• IUPAC Name: 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCC(O)c1ccc(Cl)s1.I
• InChI: InChI=1S/C19H28ClN5OS.HI/c1-4-21-19(24-13-15(26)16-8-9-17(20)27-16)23-12-14-7-10-18(22-11-14)25(5-2)6-3;/h7-11,15,26H,4-6,12-13H2,1-3H3,(H2,21,23,24);1H
• InChIKey: MZQIUGPNRLHZSO-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 72.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.90
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide (CID 111702401) is 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(N(CC)CC)nc1)NCC(O)c1ccc(Cl)s1.I.

What is the InChIKey of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is MZQIUGPNRLHZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN5OS.HI/c1-4-21-19(24-13-15(26)16-8-9-17(20)27-16)23-12-14-7-10-18(22-11-14)25(5-2)6-3;/h7-11,15,26H,4-6,12-13H2,1-3H3,(H2,21,23,24);1H.

What are the key properties of 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide?

1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 537.90 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[[6-(diethylamino)-3-pyridinyl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111702401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).