N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline

C25H33N2S+ — CID 58900947

About N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline

N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline (PubChem CID 58900947) has the molecular formula C25H33N2S+ and a molecular weight of 393.62 g/mol. Its IUPAC name is N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
• PubChem CID: 58900947
• Molecular Formula: C25H33N2S+
• Molecular Weight: 393.62 g/mol
• Exact Mass: 393.24
• IUPAC Name: N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline
• SMILES: CCCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21
• InChI: InChI=1S/C25H33N2S/c1-4-5-6-7-8-11-20-27-23-12-9-10-13-24(23)28-25(27)19-16-21-14-17-22(18-15-21)26(2)3/h9-10,12-19H,4-8,11,20H2,1-3H3/q+1
• InChIKey: LRCUNKXZBBXHJE-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.62
LogP ≤ 5	6.79
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline?

The IUPAC name of N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline (CID 58900947) is N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline.

What is the SMILES notation for N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline?

The canonical SMILES for N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline is CCCCCCCC[n+]1c(/C=C/c2ccc(N(C)C)cc2)sc2ccccc21.

What is the InChIKey of N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline?

The InChIKey is LRCUNKXZBBXHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2S/c1-4-5-6-7-8-11-20-27-23-12-9-10-13-24(23)28-25(27)19-16-21-14-17-22(18-15-21)26(2)3/h9-10,12-19H,4-8,11,20H2,1-3H3/q+1.

What are the key properties of N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline?

N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline has a molecular weight of 393.62 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[(E)-2-(3-octyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 58900947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).