3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate

C32H33N2O6S4- — CID 59093717

About 3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 59093717) has the molecular formula C32H33N2O6S4- and a molecular weight of 669.89 g/mol. Its IUPAC name is 3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 59093717
• Molecular Formula: C32H33N2O6S4-
• Molecular Weight: 669.89 g/mol
• Exact Mass: 669.12
• IUPAC Name: 3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CC(=Cc1sc2cc(C)c(C)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C32H34N2O6S4/c1-22(18-32-33(13-7-15-43(35,36)37)27-19-23(2)24(3)20-30(27)42-32)17-31-34(14-8-16-44(38,39)40)28-21-26(11-12-29(28)41-31)25-9-5-4-6-10-25/h4-6,9-12,17-21H,7-8,13-16H2,1-3H3,(H-,35,36,37,38,39,40)/p-1
• InChIKey: VIGCLSLFAJUNQT-UHFFFAOYSA-M
• XLogP: 6.20
• TPSA: 121.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.89
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 59093717) is 3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate is CC(=Cc1sc2cc(C)c(C)cc2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2ccc(-c3ccccc3)cc2N1CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is VIGCLSLFAJUNQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H34N2O6S4/c1-22(18-32-33(13-7-15-43(35,36)37)27-19-23(2)24(3)20-30(27)42-32)17-31-34(14-8-16-44(38,39)40)28-21-26(11-12-29(28)41-31)25-9-5-4-6-10-25/h4-6,9-12,17-21H,7-8,13-16H2,1-3H3,(H-,35,36,37,38,39,40)/p-1.

What are the key properties of 3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 669.89 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[5,6-dimethyl-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 59093717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).