2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C22H35IN4O2S — CID 111643895

About 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643895) has the molecular formula C22H35IN4O2S and a molecular weight of 546.52 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111643895
• Molecular Formula: C22H35IN4O2S
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1nc2ccccc2s1)NCCCOCC1CCOCC1.I
• InChI: InChI=1S/C22H34N4O2S.HI/c1-2-23-22(25-13-6-14-28-17-18-10-15-27-16-11-18)24-12-5-9-21-26-19-7-3-4-8-20(19)29-21;/h3-4,7-8,18H,2,5-6,9-17H2,1H3,(H2,23,24,25);1H
• InChIKey: MJGBDTWVKXQBII-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	4.24
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-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643895) is 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1nc2ccccc2s1)NCCCOCC1CCOCC1.I.

What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is MJGBDTWVKXQBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S.HI/c1-2-23-22(25-13-6-14-28-17-18-10-15-27-16-11-18)24-12-5-9-21-26-19-7-3-4-8-20(19)29-21;/h3-4,7-8,18H,2,5-6,9-17H2,1H3,(H2,23,24,25);1H.

What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 546.52 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,3-benzothiazol-2-yl)propyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).