1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide

C20H36IN5OS — CID 110999452

About 1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide (PubChem CID 110999452) has the molecular formula C20H36IN5OS and a molecular weight of 521.51 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 110999452
• Molecular Formula: C20H36IN5OS
• Molecular Weight: 521.51 g/mol
• Exact Mass: 521.17
• IUPAC Name: 1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide
• SMILES: CCN(CC)CCCC(C)N/C(=N\C)NCC(=O)N1CCc2sccc2C1.I
• InChI: InChI=1S/C20H35N5OS.HI/c1-5-24(6-2)11-7-8-16(3)23-20(21-4)22-14-19(26)25-12-9-18-17(15-25)10-13-27-18;/h10,13,16H,5-9,11-12,14-15H2,1-4H3,(H2,21,22,23);1H
• InChIKey: QSTBGKCMNLBCFJ-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	2.93
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 1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide (CID 110999452) is 1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCC(=O)N1CCc2sccc2C1.I.

What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

The InChIKey is QSTBGKCMNLBCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS.HI/c1-5-24(6-2)11-7-8-16(3)23-20(21-4)22-14-19(26)25-12-9-18-17(15-25)10-13-27-18;/h10,13,16H,5-9,11-12,14-15H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide?

1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide has a molecular weight of 521.51 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(diethylamino)pentan-2-yl]-3-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110999452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).