3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

C29H29N2O6S6+ — CID 3409593

About 3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 3409593) has the molecular formula C29H29N2O6S6+ and a molecular weight of 693.96 g/mol. Its IUPAC name is 3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 3409593
• Molecular Formula: C29H29N2O6S6+
• Molecular Weight: 693.96 g/mol
• Exact Mass: 693.03
• IUPAC Name: 3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• SMILES: CCC(=Cc1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc3ccsc3c2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C29H28N2O6S6/c1-2-19(17-25-30(11-3-15-42(32,33)34)27-21-10-14-38-22(21)7-8-23(27)40-25)18-26-31(12-4-16-43(35,36)37)28-24(41-26)6-5-20-9-13-39-29(20)28/h5-10,13-14,17-18H,2-4,11-12,15-16H2,1H3,(H-,32,33,34,35,36,37)/p+1
• InChIKey: MXRTXWKSZCNSHX-UHFFFAOYSA-O
• XLogP: 7.42
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.96
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
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-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 3409593) is 3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is CCC(=Cc1sc2ccc3sccc3c2[n+]1CCCS(=O)(=O)O)C=C1Sc2ccc3ccsc3c2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The InChIKey is MXRTXWKSZCNSHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28N2O6S6/c1-2-19(17-25-30(11-3-15-42(32,33)34)27-21-10-14-38-22(21)7-8-23(27)40-25)18-26-31(12-4-16-43(35,36)37)28-24(41-26)6-5-20-9-13-39-29(20)28/h5-10,13-14,17-18H,2-4,11-12,15-16H2,1H3,(H-,32,33,34,35,36,37)/p+1.

What are the key properties of 3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 693.96 g/mol, XLogP of 7.42, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[1-(3-sulfopropyl)thieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 3409593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).