methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide

C20H35IN4O2S — CID 111012354

About methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111012354) has the molecular formula C20H35IN4O2S and a molecular weight of 522.50 g/mol. Its IUPAC name is methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide
• PubChem CID: 111012354
• Molecular Formula: C20H35IN4O2S
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.15
• IUPAC Name: methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCCC(=O)OC.I
• InChI: InChI=1S/C20H34N4O2S.HI/c1-3-21-20(22-12-6-4-5-11-19(25)26-2)23-16-17(18-10-9-15-27-18)24-13-7-8-14-24;/h9-10,15,17H,3-8,11-14,16H2,1-2H3,(H2,21,22,23);1H
• InChIKey: QQOTYJFFDQTFGR-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	3.79
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 methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide?

The IUPAC name of methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide (CID 111012354) is methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide.

What is the SMILES notation for methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide?

The canonical SMILES for methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCCC(=O)OC.I.

What is the InChIKey of methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide?

The InChIKey is QQOTYJFFDQTFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2S.HI/c1-3-21-20(22-12-6-4-5-11-19(25)26-2)23-16-17(18-10-9-15-27-18)24-13-7-8-14-24;/h9-10,15,17H,3-8,11-14,16H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide?

methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 522.50 g/mol, XLogP of 3.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111012354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).