3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium

C37H55Cl2N4S2+3 — CID 87597579

About 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium

3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium (PubChem CID 87597579) has the molecular formula C37H55Cl2N4S2+3 and a molecular weight of 690.92 g/mol. Its IUPAC name is 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium.

Molecular Properties

• Compound Name: 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium
• PubChem CID: 87597579
• Molecular Formula: C37H55Cl2N4S2+3
• Molecular Weight: 690.92 g/mol
• Exact Mass: 689.32
• IUPAC Name: 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium
• SMILES: CCC(/C=C1\Sc2ccc(Cl)cc2N1CCC[N+](CC)(CC)CC)=C\c1sc2ccc(Cl)cc2[n+]1CCC[N+](CC)(CC)CC
• InChI: InChI=1S/C37H55Cl2N4S2/c1-8-29(25-36-40(21-15-23-42(9-2,10-3)11-4)32-27-30(38)17-19-34(32)44-36)26-37-41(22-16-24-43(12-5,13-6)14-7)33-28-31(39)18-20-35(33)45-37/h17-20,25-28H,8-16,21-24H2,1-7H3/q+3
• InChIKey: QWBRFYKWNSIISZ-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.92
LogP ≤ 5	10.28
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-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium?

The IUPAC name of 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium (CID 87597579) is 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium.

What is the SMILES notation for 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium?

The canonical SMILES for 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium is CCC(/C=C1\Sc2ccc(Cl)cc2N1CCC[N+](CC)(CC)CC)=C\c1sc2ccc(Cl)cc2[n+]1CCC[N+](CC)(CC)CC.

What is the InChIKey of 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium?

The InChIKey is QWBRFYKWNSIISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55Cl2N4S2/c1-8-29(25-36-40(21-15-23-42(9-2,10-3)11-4)32-27-30(38)17-19-34(32)44-36)26-37-41(22-16-24-43(12-5,13-6)14-7)33-28-31(39)18-20-35(33)45-37/h17-20,25-28H,8-16,21-24H2,1-7H3/q+3.

What are the key properties of 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium?

3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium has a molecular weight of 690.92 g/mol, XLogP of 10.28, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-5-chloro-2-[(2E)-2-[[5-chloro-3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzothiazol-3-yl]propyl-triethylazanium is sourced from PubChem (CID 87597579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).