1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C20H31IN4O2S — CID 111407620

About 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111407620) has the molecular formula C20H31IN4O2S and a molecular weight of 518.47 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111407620
• Molecular Formula: C20H31IN4O2S
• Molecular Weight: 518.47 g/mol
• Exact Mass: 518.12
• IUPAC Name: 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCCO1)NCCCc1nc2ccccc2s1.I
• InChI: InChI=1S/C20H30N4O2S.HI/c1-21-20(23-12-6-13-25-15-16-7-5-14-26-16)22-11-4-10-19-24-17-8-2-3-9-18(17)27-19;/h2-3,8-9,16H,4-7,10-15H2,1H3,(H2,21,22,23);1H
• InChIKey: WLSDEMJNYOVPME-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.47
LogP ≤ 5	3.60
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 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111407620) is 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCCCc1nc2ccccc2s1.I.

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

The InChIKey is WLSDEMJNYOVPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S.HI/c1-21-20(23-12-6-13-25-15-16-7-5-14-26-16)22-11-4-10-19-24-17-8-2-3-9-18(17)27-19;/h2-3,8-9,16H,4-7,10-15H2,1H3,(H2,21,22,23);1H.

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

1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 518.47 g/mol, XLogP of 3.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(1,3-benzothiazol-2-yl)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111407620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).