3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

C36H34N2O3S3 — CID 4829236

About 3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 4829236) has the molecular formula C36H34N2O3S3 and a molecular weight of 638.88 g/mol. Its IUPAC name is 3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 4829236
• Molecular Formula: C36H34N2O3S3
• Molecular Weight: 638.88 g/mol
• Exact Mass: 638.17
• IUPAC Name: 3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2cc(C=Cc3ccccc3)ccc2N1CC
• InChI: InChI=1S/C36H34N2O3S3/c1-3-26(24-34-37(4-2)31-19-17-28(23-33(31)43-34)16-15-27-11-6-5-7-12-27)25-35-38(21-10-22-44(39,40)41)36-30-14-9-8-13-29(30)18-20-32(36)42-35/h5-9,11-20,23-25H,3-4,10,21-22H2,1-2H3
• InChIKey: PDHAQOSAGWRIKS-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 64.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.88
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate (CID 4829236) is 3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2cc(C=Cc3ccccc3)ccc2N1CC.

What is the InChIKey of 3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is PDHAQOSAGWRIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O3S3/c1-3-26(24-34-37(4-2)31-19-17-28(23-33(31)43-34)16-15-27-11-6-5-7-12-27)25-35-38(21-10-22-44(39,40)41)36-30-14-9-8-13-29(30)18-20-32(36)42-35/h5-9,11-20,23-25H,3-4,10,21-22H2,1-2H3.

What are the key properties of 3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 638.88 g/mol, XLogP of 8.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[3-ethyl-6-(2-phenylethenyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 4829236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).