2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

C21H35IN4O2S — CID 111635124

About 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111635124) has the molecular formula C21H35IN4O2S and a molecular weight of 534.51 g/mol. Its IUPAC name is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111635124
• Molecular Formula: C21H35IN4O2S
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.15
• IUPAC Name: 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCc1c[nH]c2cc(C)ccc12.I
• InChI: InChI=1S/C21H34N4O2S.HI/c1-6-22-20(25-15-21(3,4)10-12-28(5,26)27)23-11-9-17-14-24-19-13-16(2)7-8-18(17)19;/h7-8,13-14,24H,6,9-12,15H2,1-5H3,(H2,22,23,25);1H
• InChIKey: KPYCHYQKNXITSF-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 86.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide (CID 111635124) is 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)CCS(C)(=O)=O)NCCc1c[nH]c2cc(C)ccc12.I.

What is the InChIKey of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is KPYCHYQKNXITSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2S.HI/c1-6-22-20(25-15-21(3,4)10-12-28(5,26)27)23-11-9-17-14-24-19-13-16(2)7-8-18(17)19;/h7-8,13-14,24H,6,9-12,15H2,1-5H3,(H2,22,23,25);1H.

What are the key properties of 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide?

2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 534.51 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111635124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).