3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide

C23H31IN4O2S — CID 111241542

About 3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide

3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111241542) has the molecular formula C23H31IN4O2S and a molecular weight of 554.50 g/mol. Its IUPAC name is 3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 111241542
• Molecular Formula: C23H31IN4O2S
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.12
• IUPAC Name: 3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: C/N=C(/NCCCc1nc2ccccc2s1)N(C)CCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C23H30N4O2S.HI/c1-24-23(25-14-7-10-22-26-18-8-5-6-9-21(18)30-22)27(2)15-13-17-11-12-19(28-3)20(16-17)29-4;/h5-6,8-9,11-12,16H,7,10,13-15H2,1-4H3,(H,24,25);1H
• InChIKey: HDRYJHYNOMIIQT-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
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 3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide (CID 111241542) is 3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide.

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

The canonical SMILES for 3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCCCc1nc2ccccc2s1)N(C)CCc1ccc(OC)c(OC)c1.I.

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

The InChIKey is HDRYJHYNOMIIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S.HI/c1-24-23(25-14-7-10-22-26-18-8-5-6-9-21(18)30-22)27(2)15-13-17-11-12-19(28-3)20(16-17)29-4;/h5-6,8-9,11-12,16H,7,10,13-15H2,1-4H3,(H,24,25);1H.

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

3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 554.50 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1,3-benzothiazol-2-yl)propyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111241542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).