3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium

C31H43N4O2S2+3 — CID 167712622

About 3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium

3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium (PubChem CID 167712622) has the molecular formula C31H43N4O2S2+3 and a molecular weight of 567.85 g/mol. Its IUPAC name is 3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
• PubChem CID: 167712622
• Molecular Formula: C31H43N4O2S2+3
• Molecular Weight: 567.85 g/mol
• Exact Mass: 567.28
• IUPAC Name: 3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium
• SMILES: C[N+](C)(C)CCCN1C(=CC=CC=Cc2sc3cc(O)ccc3[n+]2CCC[N+](C)(C)C)Sc2cc(O)ccc21
• InChI: InChI=1S/C31H41N4O2S2/c1-34(2,3)20-10-18-32-26-16-14-24(36)22-28(26)38-30(32)12-8-7-9-13-31-33(19-11-21-35(4,5)6)27-17-15-25(37)23-29(27)39-31/h7-9,12-17,22-23H,10-11,18-21H2,1-6H3/q+1/p+2
• InChIKey: JGKGNZBVYMFIQO-UHFFFAOYSA-P
• XLogP: 5.82
• TPSA: 47.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.85
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The IUPAC name of 3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium (CID 167712622) is 3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium is C[N+](C)(C)CCCN1C(=CC=CC=Cc2sc3cc(O)ccc3[n+]2CCC[N+](C)(C)C)Sc2cc(O)ccc21.

What is the InChIKey of 3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

The InChIKey is JGKGNZBVYMFIQO-UHFFFAOYSA-P. The full InChI is InChI=1S/C31H41N4O2S2/c1-34(2,3)20-10-18-32-26-16-14-24(36)22-28(26)38-30(32)12-8-7-9-13-31-33(19-11-21-35(4,5)6)27-17-15-25(37)23-29(27)39-31/h7-9,12-17,22-23H,10-11,18-21H2,1-6H3/q+1/p+2.

What are the key properties of 3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium?

3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium has a molecular weight of 567.85 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-hydroxy-2-[5-[6-hydroxy-3-[3-(trimethylazaniumyl)propyl]-1,3-benzothiazol-3-ium-2-yl]penta-2,4-dienylidene]-1,3-benzothiazol-3-yl]propyl-trimethylazanium is sourced from PubChem (CID 167712622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).