N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide

C25H25IN2O2S2 — CID 21176431

About N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide

N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide (PubChem CID 21176431) has the molecular formula C25H25IN2O2S2 and a molecular weight of 576.53 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide
• PubChem CID: 21176431
• Molecular Formula: C25H25IN2O2S2
• Molecular Weight: 576.53 g/mol
• Exact Mass: 576.04
• IUPAC Name: N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide
• SMILES: Cc1ccc(S(=O)(=O)C(=Cc2ccc(N(C)C)cc2)c2sc3ccccc3[n+]2C)cc1.[I-]
• InChI: InChI=1S/C25H25N2O2S2.HI/c1-18-9-15-21(16-10-18)31(28,29)24(17-19-11-13-20(14-12-19)26(2)3)25-27(4)22-7-5-6-8-23(22)30-25;/h5-17H,1-4H3;1H/q+1;/p-1
• InChIKey: CWTDATWRPOHYOI-UHFFFAOYSA-M
• XLogP: 2.08
• TPSA: 41.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.53
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide?

The IUPAC name of N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide (CID 21176431) is N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide.

What is the SMILES notation for N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide?

The canonical SMILES for N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide is Cc1ccc(S(=O)(=O)C(=Cc2ccc(N(C)C)cc2)c2sc3ccccc3[n+]2C)cc1.[I-].

What is the InChIKey of N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide?

The InChIKey is CWTDATWRPOHYOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25N2O2S2.HI/c1-18-9-15-21(16-10-18)31(28,29)24(17-19-11-13-20(14-12-19)26(2)3)25-27(4)22-7-5-6-8-23(22)30-25;/h5-17H,1-4H3;1H/q+1;/p-1.

What are the key properties of N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide?

N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide has a molecular weight of 576.53 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-(4-methylphenyl)sulfonylethenyl]aniline iodide is sourced from PubChem (CID 21176431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).