4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate

C35H33N2O6S4- — CID 59913702

About 4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate

4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate (PubChem CID 59913702) has the molecular formula C35H33N2O6S4- and a molecular weight of 705.93 g/mol. Its IUPAC name is 4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate.

Molecular Properties

• Compound Name: 4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate
• PubChem CID: 59913702
• Molecular Formula: C35H33N2O6S4-
• Molecular Weight: 705.93 g/mol
• Exact Mass: 705.12
• IUPAC Name: 4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate
• SMILES: CC(CCN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2CCC(C)S(=O)(=O)[O-])Sc2ccc(-c3ccccc3)cc21)S(=O)(=O)[O-]
• InChI: InChI=1S/C35H34N2O6S4/c1-24(46(38,39)40)17-19-36-30-21-28(26-9-5-3-6-10-26)13-15-32(30)44-34(36)23-35-37(20-18-25(2)47(41,42)43)31-22-29(14-16-33(31)45-35)27-11-7-4-8-12-27/h3-16,21-25H,17-20H2,1-2H3,(H-,38,39,40,41,42,43)/p-1
• InChIKey: BAUGSPXAZXFGJB-UHFFFAOYSA-M
• XLogP: 7.08
• TPSA: 121.52 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.93
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', '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 4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate?

The IUPAC name of 4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate (CID 59913702) is 4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate.

What is the SMILES notation for 4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate?

The canonical SMILES for 4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate is CC(CCN1C(=Cc2sc3ccc(-c4ccccc4)cc3[n+]2CCC(C)S(=O)(=O)[O-])Sc2ccc(-c3ccccc3)cc21)S(=O)(=O)[O-].

What is the InChIKey of 4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate?

The InChIKey is BAUGSPXAZXFGJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H34N2O6S4/c1-24(46(38,39)40)17-19-36-30-21-28(26-9-5-3-6-10-26)13-15-32(30)44-34(36)23-35-37(20-18-25(2)47(41,42)43)31-22-29(14-16-33(31)45-35)27-11-7-4-8-12-27/h3-16,21-25H,17-20H2,1-2H3,(H-,38,39,40,41,42,43)/p-1.

What are the key properties of 4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate?

4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate has a molecular weight of 705.93 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-phenyl-2-[[5-phenyl-3-(3-sulfonatobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-2-sulfonate is sourced from PubChem (CID 59913702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).