triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium

C39H57N4S2+3 — CID 58675757

About triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium

triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium (PubChem CID 58675757) has the molecular formula C39H57N4S2+3 and a molecular weight of 646.05 g/mol. Its IUPAC name is triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium.

Molecular Properties

• Compound Name: triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium
• PubChem CID: 58675757
• Molecular Formula: C39H57N4S2+3
• Molecular Weight: 646.05 g/mol
• Exact Mass: 645.40
• IUPAC Name: triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium
• SMILES: CC[N+](CC)(CC)CCCN1C(=CC=CC=CC=Cc2sc3ccccc3[n+]2CCC[N+](CC)(CC)CC)Sc2ccccc21
• InChI: InChI=1S/C39H57N4S2/c1-7-42(8-2,9-3)32-22-30-40-34-24-18-20-26-36(34)44-38(40)28-16-14-13-15-17-29-39-41(35-25-19-21-27-37(35)45-39)31-23-33-43(10-4,11-5)12-6/h13-21,24-29H,7-12,22-23,30-33H2,1-6H3/q+3
• InChIKey: WQLHANMGHQERBR-UHFFFAOYSA-N
• XLogP: 9.30
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.05
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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 triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium?

The IUPAC name of triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium (CID 58675757) is triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium.

What is the SMILES notation for triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium?

The canonical SMILES for triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium is CC[N+](CC)(CC)CCCN1C(=CC=CC=CC=Cc2sc3ccccc3[n+]2CCC[N+](CC)(CC)CC)Sc2ccccc21.

What is the InChIKey of triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium?

The InChIKey is WQLHANMGHQERBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57N4S2/c1-7-42(8-2,9-3)32-22-30-40-34-24-18-20-26-36(34)44-38(40)28-16-14-13-15-17-29-39-41(35-25-19-21-27-37(35)45-39)31-23-33-43(10-4,11-5)12-6/h13-21,24-29H,7-12,22-23,30-33H2,1-6H3/q+3.

What are the key properties of triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium?

triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium has a molecular weight of 646.05 g/mol, XLogP of 9.30, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[3-[2-[7-[3-[3-(triethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]propyl]azanium is sourced from PubChem (CID 58675757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).