4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

C26H32N3OS+ — CID 143546867

About 4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline

4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (PubChem CID 143546867) has the molecular formula C26H32N3OS+ and a molecular weight of 434.63 g/mol. Its IUPAC name is 4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
• PubChem CID: 143546867
• Molecular Formula: C26H32N3OS+
• Molecular Weight: 434.63 g/mol
• Exact Mass: 434.23
• IUPAC Name: 4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline
• SMILES: CCN1C2=C(CCC=C2)OC1SCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C26H32N3OS/c1-4-29-24-7-5-6-8-25(24)30-26(29)31-20-19-28-17-15-22(16-18-28)10-9-21-11-13-23(14-12-21)27(2)3/h5,7,9-18,26H,4,6,8,19-20H2,1-3H3/q+1
• InChIKey: PZLUHNQJVUUQBD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 19.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.63
LogP ≤ 5	5.14
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline (CID 143546867) is 4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is CCN1C2=C(CCC=C2)OC1SCC[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of 4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?

The InChIKey is PZLUHNQJVUUQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N3OS/c1-4-29-24-7-5-6-8-25(24)30-26(29)31-20-19-28-17-15-22(16-18-28)10-9-21-11-13-23(14-12-21)27(2)3/h5,7,9-18,26H,4,6,8,19-20H2,1-3H3/q+1.

What are the key properties of 4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline?

4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline has a molecular weight of 434.63 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[1-[2-[(3-ethyl-6,7-dihydro-2H-1,3-benzoxazol-2-yl)sulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 143546867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).