4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate

C40H44Cl2N4O11S — CID 157112092

About 4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate

4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate (PubChem CID 157112092) has the molecular formula C40H44Cl2N4O11S and a molecular weight of 859.78 g/mol. Its IUPAC name is 4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate.

Molecular Properties

• Compound Name: 4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate
• PubChem CID: 157112092
• Molecular Formula: C40H44Cl2N4O11S
• Molecular Weight: 859.78 g/mol
• Exact Mass: 858.21
• IUPAC Name: 4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate
• SMILES: CN(C)c1ccc(/C=C/c2oc3ccccc3[n+]2CCOCCOCC[n+]2c(/C=C/c3ccc(N(C)C)cc3)sc3ccccc32)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C40H44N4O3S.2ClHO4/c1-41(2)33-19-13-31(14-20-33)17-23-39-43(35-9-5-7-11-37(35)47-39)25-27-45-29-30-46-28-26-44-36-10-6-8-12-38(36)48-40(44)24-18-32-15-21-34(22-16-32)42(3)4;2*2-1(3,4)5/h5-24H,25-30H2,1-4H3;2*(H,2,3,4,5)/q+2;;/p-2
• InChIKey: AGYYOKYGRKGNSI-UHFFFAOYSA-L
• XLogP: -2.08
• TPSA: 230.32 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.78
LogP ≤ 5	-2.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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 4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate?

The IUPAC name of 4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate (CID 157112092) is 4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate.

What is the SMILES notation for 4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate?

The canonical SMILES for 4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate is CN(C)c1ccc(/C=C/c2oc3ccccc3[n+]2CCOCCOCC[n+]2c(/C=C/c3ccc(N(C)C)cc3)sc3ccccc32)cc1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate?

The InChIKey is AGYYOKYGRKGNSI-UHFFFAOYSA-L. The full InChI is InChI=1S/C40H44N4O3S.2ClHO4/c1-41(2)33-19-13-31(14-20-33)17-23-39-43(35-9-5-7-11-37(35)47-39)25-27-45-29-30-46-28-26-44-36-10-6-8-12-38(36)48-40(44)24-18-32-15-21-34(22-16-32)42(3)4;2*2-1(3,4)5/h5-24H,25-30H2,1-4H3;2*(H,2,3,4,5)/q+2;;/p-2.

What are the key properties of 4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate?

4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate has a molecular weight of 859.78 g/mol, XLogP of -2.08, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[3-[2-[2-[2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethoxy]ethoxy]ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline diperchlorate is sourced from PubChem (CID 157112092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).