4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide

C39H42Br2N4S2 — CID 24879409

About 4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide

4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide (PubChem CID 24879409) has the molecular formula C39H42Br2N4S2 and a molecular weight of 790.74 g/mol. Its IUPAC name is 4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide.

Molecular Properties

• Compound Name: 4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide
• PubChem CID: 24879409
• Molecular Formula: C39H42Br2N4S2
• Molecular Weight: 790.74 g/mol
• Exact Mass: 788.12
• IUPAC Name: 4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide
• SMILES: CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCC[n+]2c(/C=C/c3ccc(N(C)C)cc3)sc3ccccc32)cc1.[Br-].[Br-]
• InChI: InChI=1S/C39H42N4S2.2BrH/c1-40(2)32-22-16-30(17-23-32)20-26-38-42(34-12-6-8-14-36(34)44-38)28-10-5-11-29-43-35-13-7-9-15-37(35)45-39(43)27-21-31-18-24-33(25-19-31)41(3)4;;/h6-9,12-27H,5,10-11,28-29H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: HMUXETJPBRYQRW-UHFFFAOYSA-L
• XLogP: 3.04
• TPSA: 14.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	790.74
LogP ≤ 5	3.04
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': '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-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide?

The IUPAC name of 4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide (CID 24879409) is 4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide.

What is the SMILES notation for 4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide?

The canonical SMILES for 4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide is CN(C)c1ccc(/C=C/c2sc3ccccc3[n+]2CCCCC[n+]2c(/C=C/c3ccc(N(C)C)cc3)sc3ccccc32)cc1.[Br-].[Br-].

What is the InChIKey of 4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide?

The InChIKey is HMUXETJPBRYQRW-UHFFFAOYSA-L. The full InChI is InChI=1S/C39H42N4S2.2BrH/c1-40(2)32-22-16-30(17-23-32)20-26-38-42(34-12-6-8-14-36(34)44-38)28-10-5-11-29-43-35-13-7-9-15-37(35)45-39(43)27-21-31-18-24-33(25-19-31)41(3)4;;/h6-9,12-27H,5,10-11,28-29H2,1-4H3;2*1H/q+2;;/p-2.

What are the key properties of 4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide?

4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide has a molecular weight of 790.74 g/mol, XLogP of 3.04, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-[3-[5-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]pentyl]-1,3-benzothiazol-3-ium-2-yl]ethenyl]-N,N-dimethylaniline dibromide is sourced from PubChem (CID 24879409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).