2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium

C36H33N2S2+ — CID 89165949

About 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium

2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium (PubChem CID 89165949) has the molecular formula C36H33N2S2+ and a molecular weight of 557.81 g/mol. Its IUPAC name is 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium
• PubChem CID: 89165949
• Molecular Formula: C36H33N2S2+
• Molecular Weight: 557.81 g/mol
• Exact Mass: 557.21
• IUPAC Name: 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium
• SMILES: CCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CCCc2ccc3ccccc3c2)Sc2ccccc21
• InChI: InChI=1S/C36H33N2S2/c1-2-37-31-18-10-12-20-33(31)39-35(37)22-6-4-3-5-7-23-36-38(32-19-11-13-21-34(32)40-36)26-14-15-28-24-25-29-16-8-9-17-30(29)27-28/h3-13,16-25,27H,2,14-15,26H2,1H3/q+1
• InChIKey: AZQRUAMAPXSXLN-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.81
LogP ≤ 5	9.57
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'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium?

The IUPAC name of 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium (CID 89165949) is 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium.

What is the SMILES notation for 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium?

The canonical SMILES for 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium is CCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CCCc2ccc3ccccc3c2)Sc2ccccc21.

What is the InChIKey of 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium?

The InChIKey is AZQRUAMAPXSXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N2S2/c1-2-37-31-18-10-12-20-33(31)39-35(37)22-6-4-3-5-7-23-36-38(32-19-11-13-21-34(32)40-36)26-14-15-28-24-25-29-16-8-9-17-30(29)27-28/h3-13,16-25,27H,2,14-15,26H2,1H3/q+1.

What are the key properties of 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium?

2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium has a molecular weight of 557.81 g/mol, XLogP of 9.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1E,3E,5E,7Z)-7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-3-(3-naphthalen-2-ylpropyl)-1,3-benzothiazol-3-ium is sourced from PubChem (CID 89165949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).