4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide

C25H28IN3O2S2 — CID 73242443

About 4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide

4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide (PubChem CID 73242443) has the molecular formula C25H28IN3O2S2 and a molecular weight of 593.56 g/mol. Its IUPAC name is 4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide.

Molecular Properties

• Compound Name: 4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide
• PubChem CID: 73242443
• Molecular Formula: C25H28IN3O2S2
• Molecular Weight: 593.56 g/mol
• Exact Mass: 593.07
• IUPAC Name: 4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide
• SMILES: CCN1C(=Cc2cc(C)[n+](CCc3ccc(S(N)(=O)=O)cc3)c(C)c2)Sc2ccccc21.[I-]
• InChI: InChI=1S/C25H28N3O2S2.HI/c1-4-27-23-7-5-6-8-24(23)31-25(27)17-21-15-18(2)28(19(3)16-21)14-13-20-9-11-22(12-10-20)32(26,29)30;/h5-12,15-17H,4,13-14H2,1-3H3,(H2,26,29,30);1H/q+1;/p-1
• InChIKey: UPEQPRYZMPZACX-UHFFFAOYSA-M
• XLogP: 1.42
• TPSA: 67.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.56
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide?

The IUPAC name of 4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide (CID 73242443) is 4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide.

What is the SMILES notation for 4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide?

The canonical SMILES for 4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide is CCN1C(=Cc2cc(C)[n+](CCc3ccc(S(N)(=O)=O)cc3)c(C)c2)Sc2ccccc21.[I-].

What is the InChIKey of 4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide?

The InChIKey is UPEQPRYZMPZACX-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H28N3O2S2.HI/c1-4-27-23-7-5-6-8-24(23)31-25(27)17-21-15-18(2)28(19(3)16-21)14-13-20-9-11-22(12-10-20)32(26,29)30;/h5-12,15-17H,4,13-14H2,1-3H3,(H2,26,29,30);1H/q+1;/p-1.

What are the key properties of 4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide?

4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide has a molecular weight of 593.56 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-2,6-dimethylpyridin-1-ium-1-yl]ethyl]benzenesulfonamide iodide is sourced from PubChem (CID 73242443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).