3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium

C27H37Br2N4S2+3 — CID 59986783

About 3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium

3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium (PubChem CID 59986783) has the molecular formula C27H37Br2N4S2+3 and a molecular weight of 641.56 g/mol. Its IUPAC name is 3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
• PubChem CID: 59986783
• Molecular Formula: C27H37Br2N4S2+3
• Molecular Weight: 641.56 g/mol
• Exact Mass: 639.08
• IUPAC Name: 3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
• SMILES: C[N+](C)(C)CCCN1C(=Cc2sc3ccc(Br)cc3[n+]2CCC[N+](C)(C)C)Sc2ccc(Br)cc21
• InChI: InChI=1S/C27H37Br2N4S2/c1-32(2,3)15-7-13-30-22-17-20(28)9-11-24(22)34-26(30)19-27-31(14-8-16-33(4,5)6)23-18-21(29)10-12-25(23)35-27/h9-12,17-19H,7-8,13-16H2,1-6H3/q+3
• InChIKey: LPPDTDMATPIOCO-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.56
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The IUPAC name of 3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium (CID 59986783) is 3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium is C[N+](C)(C)CCCN1C(=Cc2sc3ccc(Br)cc3[n+]2CCC[N+](C)(C)C)Sc2ccc(Br)cc21.

What is the InChIKey of 3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The InChIKey is LPPDTDMATPIOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Br2N4S2/c1-32(2,3)15-7-13-30-22-17-20(28)9-11-24(22)34-26(30)19-27-31(14-8-16-33(4,5)6)23-18-21(29)10-12-25(23)35-27/h9-12,17-19H,7-8,13-16H2,1-6H3/q+3.

What are the key properties of 3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium has a molecular weight of 641.56 g/mol, XLogP of 6.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-bromo-2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium is sourced from PubChem (CID 59986783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).