2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium

C49H56N2O10S2+2 — CID 10653744

About 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium

2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium (PubChem CID 10653744) has the molecular formula C49H56N2O10S2+2 and a molecular weight of 897.12 g/mol. Its IUPAC name is 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium
• PubChem CID: 10653744
• Molecular Formula: C49H56N2O10S2+2
• Molecular Weight: 897.12 g/mol
• Exact Mass: 896.34
• IUPAC Name: 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium
• SMILES: C(=C/c1sc2ccccc2[n+]1CCC[n+]1c(/C=C/c2ccc3c(c2)OCCOCCOCCOCCO3)sc2ccccc21)\c1ccc2c(c1)OCCOCCOCCOCCO2
• InChI: InChI=1S/C49H56N2O10S2/c1-3-8-46-40(6-1)50(48(62-46)16-12-38-10-14-42-44(36-38)60-34-30-56-26-22-52-20-24-54-28-32-58-42)18-5-19-51-41-7-2-4-9-47(41)63-49(51)17-13-39-11-15-43-45(37-39)61-35-31-57-27-23-53-21-25-55-29-33-59-43/h1-4,6-17,36-37H,5,18-35H2/q+2/b16-12+,17-13+
• InChIKey: QVFZIAKBDROYHN-UNZYHPAISA-N
• XLogP: 7.76
• TPSA: 100.06 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.12
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium (CID 10653744) is 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium is C(=C/c1sc2ccccc2[n+]1CCC[n+]1c(/C=C/c2ccc3c(c2)OCCOCCOCCOCCO3)sc2ccccc21)\c1ccc2c(c1)OCCOCCOCCOCCO2.

What is the InChIKey of 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium?

The InChIKey is QVFZIAKBDROYHN-UNZYHPAISA-N. The full InChI is InChI=1S/C49H56N2O10S2/c1-3-8-46-40(6-1)50(48(62-46)16-12-38-10-14-42-44(36-38)60-34-30-56-26-22-52-20-24-54-28-32-58-42)18-5-19-51-41-7-2-4-9-47(41)63-49(51)17-13-39-11-15-43-45(37-39)61-35-31-57-27-23-53-21-25-55-29-33-59-43/h1-4,6-17,36-37H,5,18-35H2/q+2/b16-12+,17-13+.

What are the key properties of 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium?

2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium has a molecular weight of 897.12 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-3-[3-[2-[(E)-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethenyl]-1,3-benzothiazol-3-ium-3-yl]propyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 10653744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).