4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide

C28H33IN2S — CID 67571245

About 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide

4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide (PubChem CID 67571245) has the molecular formula C28H33IN2S and a molecular weight of 556.56 g/mol. Its IUPAC name is 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide.

Molecular Properties

• Compound Name: 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide
• PubChem CID: 67571245
• Molecular Formula: C28H33IN2S
• Molecular Weight: 556.56 g/mol
• Exact Mass: 556.14
• IUPAC Name: 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide
• SMILES: CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)c3ccccc23)sc2ccccc21.[I-]
• InChI: InChI=1S/C28H33N2S.HI/c1-4-5-6-7-12-21-30-26-15-10-11-16-27(26)31-28(30)20-18-22-17-19-25(29(2)3)24-14-9-8-13-23(22)24;/h8-11,13-20H,4-7,12,21H2,1-3H3;1H/q+1;/p-1
• InChIKey: HVYHEWQVGQXAAL-UHFFFAOYSA-M
• XLogP: 4.55
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.56
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide?

The IUPAC name of 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide (CID 67571245) is 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide.

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

The canonical SMILES for 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide is CCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)c3ccccc23)sc2ccccc21.[I-].

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

The InChIKey is HVYHEWQVGQXAAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H33N2S.HI/c1-4-5-6-7-12-21-30-26-15-10-11-16-27(26)31-28(30)20-18-22-17-19-25(29(2)3)24-14-9-8-13-23(22)24;/h8-11,13-20H,4-7,12,21H2,1-3H3;1H/q+1;/p-1.

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

4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide has a molecular weight of 556.56 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(3-heptyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine iodide is sourced from PubChem (CID 67571245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).