1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

C19H30IN5O2S2 — CID 111010972

About 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111010972) has the molecular formula C19H30IN5O2S2 and a molecular weight of 551.52 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111010972
• Molecular Formula: C19H30IN5O2S2
• Molecular Weight: 551.52 g/mol
• Exact Mass: 551.09
• IUPAC Name: 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCN(CC)C(CN/C(=N/C)NCc1ccc(S(N)(=O)=O)s1)c1ccccc1.I
• InChI: InChI=1S/C19H29N5O2S2.HI/c1-4-24(5-2)17(15-9-7-6-8-10-15)14-23-19(21-3)22-13-16-11-12-18(27-16)28(20,25)26;/h6-12,17H,4-5,13-14H2,1-3H3,(H2,20,25,26)(H2,21,22,23);1H
• InChIKey: WUQDUNCAYKHVNP-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 99.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.52
LogP ≤ 5	2.76
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-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111010972) is 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is CCN(CC)C(CN/C(=N/C)NCc1ccc(S(N)(=O)=O)s1)c1ccccc1.I.

What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

The InChIKey is WUQDUNCAYKHVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S2.HI/c1-4-24(5-2)17(15-9-7-6-8-10-15)14-23-19(21-3)22-13-16-11-12-18(27-16)28(20,25)26;/h6-12,17H,4-5,13-14H2,1-3H3,(H2,20,25,26)(H2,21,22,23);1H.

What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?

1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 551.52 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111010972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).