2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H33IN6S — CID 111771623

About 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111771623) has the molecular formula C20H33IN6S and a molecular weight of 516.50 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111771623
• Molecular Formula: C20H33IN6S
• Molecular Weight: 516.50 g/mol
• Exact Mass: 516.15
• IUPAC Name: 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCCCn1ccnc1C)NCC(c1cccs1)N1CCCC1.I
• InChI: InChI=1S/C20H32N6S.HI/c1-17-22-10-14-25(17)11-4-3-9-23-20(21-2)24-16-18(19-8-7-15-27-19)26-12-5-6-13-26;/h7-8,10,14-15,18H,3-6,9,11-13,16H2,1-2H3,(H2,21,23,24);1H
• InChIKey: RQGKOJLFJGEKQQ-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.50
LogP ≤ 5	3.65
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-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111771623) is 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCCCn1ccnc1C)NCC(c1cccs1)N1CCCC1.I.

What is the InChIKey of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is RQGKOJLFJGEKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6S.HI/c1-17-22-10-14-25(17)11-4-3-9-23-20(21-2)24-16-18(19-8-7-15-27-19)26-12-5-6-13-26;/h7-8,10,14-15,18H,3-6,9,11-13,16H2,1-2H3,(H2,21,23,24);1H.

What are the key properties of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 516.50 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111771623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).