3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole

C29H33N2S6+ — CID 54462988

About 3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole

3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole (PubChem CID 54462988) has the molecular formula C29H33N2S6+ and a molecular weight of 602.00 g/mol. Its IUPAC name is 3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole.

Molecular Properties

• Compound Name: 3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole
• PubChem CID: 54462988
• Molecular Formula: C29H33N2S6+
• Molecular Weight: 602.00 g/mol
• Exact Mass: 601.10
• IUPAC Name: 3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole
• SMILES: CCN1C(=CC=CC=CC=Cc2sc3cc(SC)c(SC)cc3[n+]2CC)Sc2cc(SC)c(SC)cc21
• InChI: InChI=1S/C29H33N2S6/c1-7-30-20-16-24(32-3)26(34-5)18-22(20)36-28(30)14-12-10-9-11-13-15-29-31(8-2)21-17-25(33-4)27(35-6)19-23(21)37-29/h9-19H,7-8H2,1-6H3/q+1
• InChIKey: XCXFOKFKCPGDGI-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 7.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.00
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole?

The IUPAC name of 3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole (CID 54462988) is 3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole.

What is the SMILES notation for 3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole?

The canonical SMILES for 3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole is CCN1C(=CC=CC=CC=Cc2sc3cc(SC)c(SC)cc3[n+]2CC)Sc2cc(SC)c(SC)cc21.

What is the InChIKey of 3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole?

The InChIKey is XCXFOKFKCPGDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N2S6/c1-7-30-20-16-24(32-3)26(34-5)18-22(20)36-28(30)14-12-10-9-11-13-15-29-31(8-2)21-17-25(33-4)27(35-6)19-23(21)37-29/h9-19H,7-8H2,1-6H3/q+1.

What are the key properties of 3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole?

3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole has a molecular weight of 602.00 g/mol, XLogP of 9.70, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[7-[3-ethyl-5,6-bis(methylsulfanyl)-1,3-benzothiazol-3-ium-2-yl]hepta-2,4,6-trienylidene]-5,6-bis(methylsulfanyl)-1,3-benzothiazole is sourced from PubChem (CID 54462988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).