triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide

C44H67Br2N3S — CID 87910388

About triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide

triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide (PubChem CID 87910388) has the molecular formula C44H67Br2N3S and a molecular weight of 829.92 g/mol. Its IUPAC name is triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide.

Molecular Properties

• Compound Name: triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
• PubChem CID: 87910388
• Molecular Formula: C44H67Br2N3S
• Molecular Weight: 829.92 g/mol
• Exact Mass: 827.34
• IUPAC Name: triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
• SMILES: CCCCCCCCCCCCCCCC[n+]1ccc(C=CC=C2Sc3ccccc3N2CCC[N+](CC)(CC)CC)c2ccccc21.[Br-].[Br-]
• InChI: InChI=1S/C44H67N3S.2BrH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-25-35-45-37-34-39(40-29-21-22-30-41(40)45)28-26-33-44-46(42-31-23-24-32-43(42)48-44)36-27-38-47(6-2,7-3)8-4;;/h21-24,26,28-34,37H,5-20,25,27,35-36,38H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: QREWDGMAHPWNID-UHFFFAOYSA-L
• XLogP: 6.35
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 24
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.92
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide?

The IUPAC name of triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide (CID 87910388) is triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide.

What is the SMILES notation for triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide?

The canonical SMILES for triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide is CCCCCCCCCCCCCCCC[n+]1ccc(C=CC=C2Sc3ccccc3N2CCC[N+](CC)(CC)CC)c2ccccc21.[Br-].[Br-].

What is the InChIKey of triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide?

The InChIKey is QREWDGMAHPWNID-UHFFFAOYSA-L. The full InChI is InChI=1S/C44H67N3S.2BrH/c1-5-9-10-11-12-13-14-15-16-17-18-19-20-25-35-45-37-34-39(40-29-21-22-30-41(40)45)28-26-33-44-46(42-31-23-24-32-43(42)48-44)36-27-38-47(6-2,7-3)8-4;;/h21-24,26,28-34,37H,5-20,25,27,35-36,38H2,1-4H3;2*1H/q+2;;/p-2.

What are the key properties of triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide?

triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide has a molecular weight of 829.92 g/mol, XLogP of 6.35, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide is sourced from PubChem (CID 87910388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).