2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole

C38H36N4S4+2 — CID 72610744

About 2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole

2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole (PubChem CID 72610744) has the molecular formula C38H36N4S4+2 and a molecular weight of 677.00 g/mol. Its IUPAC name is 2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole
• PubChem CID: 72610744
• Molecular Formula: C38H36N4S4+2
• Molecular Weight: 677.00 g/mol
• Exact Mass: 676.18
• IUPAC Name: 2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole
• SMILES: CN1C(=C(CCCCC(=C2Sc3ccccc3N2C)c2sc3ccccc3[n+]2C)c2sc3ccccc3[n+]2C)Sc2ccccc21
• InChI: InChI=1S/C38H36N4S4/c1-39-27-17-7-11-21-31(27)43-35(39)25(36-40(2)28-18-8-12-22-32(28)44-36)15-5-6-16-26(37-41(3)29-19-9-13-23-33(29)45-37)38-42(4)30-20-10-14-24-34(30)46-38/h7-14,17-24H,5-6,15-16H2,1-4H3/q+2
• InChIKey: CXLULHXHKHBIOR-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 14.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.00
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole?

The IUPAC name of 2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole (CID 72610744) is 2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole.

What is the SMILES notation for 2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole?

The canonical SMILES for 2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole is CN1C(=C(CCCCC(=C2Sc3ccccc3N2C)c2sc3ccccc3[n+]2C)c2sc3ccccc3[n+]2C)Sc2ccccc21.

What is the InChIKey of 2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole?

The InChIKey is CXLULHXHKHBIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4S4/c1-39-27-17-7-11-21-31(27)43-35(39)25(36-40(2)28-18-8-12-22-32(28)44-36)15-5-6-16-26(37-41(3)29-19-9-13-23-33(29)45-37)38-42(4)30-20-10-14-24-34(30)46-38/h7-14,17-24H,5-6,15-16H2,1-4H3/q+2.

What are the key properties of 2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole?

2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 677.00 g/mol, XLogP of 9.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1,6-bis(3-methyl-1,3-benzothiazol-3-ium-2-yl)-6-(3-methyl-1,3-benzothiazol-2-ylidene)hexylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 72610744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).