3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium

C38H51N3O2S+2 — CID 87910445

About 3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium

3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium (PubChem CID 87910445) has the molecular formula C38H51N3O2S+2 and a molecular weight of 613.91 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium
• PubChem CID: 87910445
• Molecular Formula: C38H51N3O2S+2
• Molecular Weight: 613.91 g/mol
• Exact Mass: 613.37
• IUPAC Name: 3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium
• SMILES: CCOC(=O)CC[n+]1c(/C=C/C=C/C=C/C=C2/N(CCC[N+](CC)(CC)CC)c3ccccc3C2(C)C)sc2ccccc21
• InChI: InChI=1S/C38H51N3O2S/c1-7-41(8-2,9-3)30-20-28-39-32-22-17-16-21-31(32)38(5,6)35(39)25-14-12-11-13-15-26-36-40(29-27-37(42)43-10-4)33-23-18-19-24-34(33)44-36/h11-19,21-26H,7-10,20,27-30H2,1-6H3/q+2
• InChIKey: BYWTZMVHDKTWSJ-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 33.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.91
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium?

The IUPAC name of 3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium (CID 87910445) is 3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium.

What is the SMILES notation for 3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium?

The canonical SMILES for 3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium is CCOC(=O)CC[n+]1c(/C=C/C=C/C=C/C=C2/N(CCC[N+](CC)(CC)CC)c3ccccc3C2(C)C)sc2ccccc21.

What is the InChIKey of 3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium?

The InChIKey is BYWTZMVHDKTWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N3O2S/c1-7-41(8-2,9-3)30-20-28-39-32-22-17-16-21-31(32)38(5,6)35(39)25-14-12-11-13-15-26-36-40(29-27-37(42)43-10-4)33-23-18-19-24-34(33)44-36/h11-19,21-26H,7-10,20,27-30H2,1-6H3/q+2.

What are the key properties of 3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium?

3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium has a molecular weight of 613.91 g/mol, XLogP of 8.22, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E,4E,6E)-7-[3-(3-ethoxy-3-oxopropyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium is sourced from PubChem (CID 87910445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).