triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium

C32H41N3S2+2 — CID 58675755

About triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium

triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium (PubChem CID 58675755) has the molecular formula C32H41N3S2+2 and a molecular weight of 531.84 g/mol. Its IUPAC name is triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium.

Molecular Properties

• Compound Name: triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium
• PubChem CID: 58675755
• Molecular Formula: C32H41N3S2+2
• Molecular Weight: 531.84 g/mol
• Exact Mass: 531.27
• IUPAC Name: triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium
• SMILES: CCN1C(=CC=CC=CC=Cc2sc3ccccc3[n+]2CCC[N+](CC)(CC)CC)Sc2ccccc21
• InChI: InChI=1S/C32H41N3S2/c1-5-33-27-19-14-16-21-29(27)36-31(33)23-12-10-9-11-13-24-32-34(28-20-15-17-22-30(28)37-32)25-18-26-35(6-2,7-3)8-4/h9-17,19-24H,5-8,18,25-26H2,1-4H3/q+2
• InChIKey: AIWPUOZMMRDKTL-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.84
LogP ≤ 5	8.05
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-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium?

The IUPAC name of triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium (CID 58675755) is triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium.

What is the SMILES notation for triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium?

The canonical SMILES for triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium is CCN1C(=CC=CC=CC=Cc2sc3ccccc3[n+]2CCC[N+](CC)(CC)CC)Sc2ccccc21.

What is the InChIKey of triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium?

The InChIKey is AIWPUOZMMRDKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3S2/c1-5-33-27-19-14-16-21-29(27)36-31(33)23-12-10-9-11-13-24-32-34(28-20-15-17-22-30(28)37-32)25-18-26-35(6-2,7-3)8-4/h9-17,19-24H,5-8,18,25-26H2,1-4H3/q+2.

What are the key properties of triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium?

triethyl-[3-[2-[7-(3-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium has a molecular weight of 531.84 g/mol, XLogP of 8.05, 12 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-ethyl-1,3-benzothiazol-2-ylidene)hepta-1,3,5-trienyl]-1,3-benzothiazol-3-ium-3-yl]propyl]azanium is sourced from PubChem (CID 58675755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).