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

C31H43Br2N4S2+3 — CID 59986786

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

3-[5-bromo-2-[2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium (PubChem CID 59986786) has the molecular formula C31H43Br2N4S2+3 and a molecular weight of 695.66 g/mol. Its IUPAC name is 3-[5-bromo-2-[2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[5-bromo-2-[2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
• PubChem CID: 59986786
• Molecular Formula: C31H43Br2N4S2+3
• Molecular Weight: 695.66 g/mol
• Exact Mass: 693.13
• IUPAC Name: 3-[5-bromo-2-[2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
• SMILES: CCC(=Cc1sc2ccc(Br)cc2[n+]1CCC[N+](C)(C)C)C=C1Sc2ccc(Br)cc2N1CCC[N+](C)(C)C
• InChI: InChI=1S/C31H43Br2N4S2/c1-8-23(19-30-34(15-9-17-36(2,3)4)26-21-24(32)11-13-28(26)38-30)20-31-35(16-10-18-37(5,6)7)27-22-25(33)12-14-29(27)39-31/h11-14,19-22H,8-10,15-18H2,1-7H3/q+3
• InChIKey: KIXYNHOPEYXHRG-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.66
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The IUPAC name of 3-[5-bromo-2-[2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium (CID 59986786) is 3-[5-bromo-2-[2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium.

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

The canonical SMILES for 3-[5-bromo-2-[2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium is CCC(=Cc1sc2ccc(Br)cc2[n+]1CCC[N+](C)(C)C)C=C1Sc2ccc(Br)cc2N1CCC[N+](C)(C)C.

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

The InChIKey is KIXYNHOPEYXHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43Br2N4S2/c1-8-23(19-30-34(15-9-17-36(2,3)4)26-21-24(32)11-13-28(26)38-30)20-31-35(16-10-18-37(5,6)7)27-22-25(33)12-14-29(27)39-31/h11-14,19-22H,8-10,15-18H2,1-7H3/q+3.

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

3-[5-bromo-2-[2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium has a molecular weight of 695.66 g/mol, XLogP of 8.15, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-bromo-2-[2-[[5-bromo-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium is sourced from PubChem (CID 59986786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).