4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

C25H33IN2OS — CID 67571860

About 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide

4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (PubChem CID 67571860) has the molecular formula C25H33IN2OS and a molecular weight of 536.52 g/mol. Its IUPAC name is 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.

Molecular Properties

• Compound Name: 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
• PubChem CID: 67571860
• Molecular Formula: C25H33IN2OS
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.14
• IUPAC Name: 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
• SMILES: CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2cc(OC)ccc21.[I-]
• InChI: InChI=1S/C25H33N2OS.HI/c1-5-6-7-8-9-18-27-23-16-15-22(28-4)19-24(23)29-25(27)17-12-20-10-13-21(14-11-20)26(2)3;/h10-17,19H,5-9,18H2,1-4H3;1H/q+1;/p-1
• InChIKey: CTLKICKSZPFHMI-UHFFFAOYSA-M
• XLogP: 3.41
• TPSA: 16.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?

The IUPAC name of 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide (CID 67571860) is 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide.

What is the SMILES notation for 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?

The canonical SMILES for 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2cc(OC)ccc21.[I-].

What is the InChIKey of 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?

The InChIKey is CTLKICKSZPFHMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H33N2OS.HI/c1-5-6-7-8-9-18-27-23-16-15-22(28-4)19-24(23)29-25(27)17-12-20-10-13-21(14-11-20)26(2)3;/h10-17,19H,5-9,18H2,1-4H3;1H/q+1;/p-1.

What are the key properties of 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide?

4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide has a molecular weight of 536.52 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(3-heptyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide is sourced from PubChem (CID 67571860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).