triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium

C53H85N4S2+3 — CID 58675647

About triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium

triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium (PubChem CID 58675647) has the molecular formula C53H85N4S2+3 and a molecular weight of 842.43 g/mol. Its IUPAC name is triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium.

Molecular Properties

• Compound Name: triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium
• PubChem CID: 58675647
• Molecular Formula: C53H85N4S2+3
• Molecular Weight: 842.43 g/mol
• Exact Mass: 841.62
• IUPAC Name: triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium
• SMILES: CC[N+](CC)(CC)CCCCCCCCCCN1C(=CC=CC=CC=Cc2sc3ccccc3[n+]2CCCCCCCCCC[N+](CC)(CC)CC)Sc2ccccc21
• InChI: InChI=1S/C53H85N4S2/c1-7-56(8-2,9-3)46-36-26-19-15-13-17-24-34-44-54-48-38-30-32-40-50(48)58-52(54)42-28-22-21-23-29-43-53-55(49-39-31-33-41-51(49)59-53)45-35-25-18-14-16-20-27-37-47-57(10-4,11-5)12-6/h21-23,28-33,38-43H,7-20,24-27,34-37,44-47H2,1-6H3/q+3
• InChIKey: OTAWIPYRUSCJPT-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.43
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium?

The IUPAC name of triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium (CID 58675647) is triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium.

What is the SMILES notation for triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium?

The canonical SMILES for triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium is CC[N+](CC)(CC)CCCCCCCCCCN1C(=CC=CC=CC=Cc2sc3ccccc3[n+]2CCCCCCCCCC[N+](CC)(CC)CC)Sc2ccccc21.

What is the InChIKey of triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium?

The InChIKey is OTAWIPYRUSCJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H85N4S2/c1-7-56(8-2,9-3)46-36-26-19-15-13-17-24-34-44-54-48-38-30-32-40-50(48)58-52(54)42-28-22-21-23-29-43-53-55(49-39-31-33-41-51(49)59-53)45-35-25-18-14-16-20-27-37-47-57(10-4,11-5)12-6/h21-23,28-33,38-43H,7-20,24-27,34-37,44-47H2,1-6H3/q+3.

What are the key properties of triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium?

triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium has a molecular weight of 842.43 g/mol, XLogP of 14.76, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[10-[2-[7-[3-[10-(triethylazaniumyl)decyl]-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,3-benzothiazol-3-yl]decyl]azanium is sourced from PubChem (CID 58675647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).