3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

C29H31N2O6S6+ — CID 135548052

About 3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 135548052) has the molecular formula C29H31N2O6S6+ and a molecular weight of 695.98 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 135548052
• Molecular Formula: C29H31N2O6S6+
• Molecular Weight: 695.98 g/mol
• Exact Mass: 695.05
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• SMILES: CCC(=C\c1sc2c([n+]1CCCS(=O)(=O)O)C1C=CSC1C=C2)/C=C1/Sc2ccc3sccc3c2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C29H30N2O6S6/c1-2-19(17-26-30(11-3-15-42(32,33)34)28-20-9-13-38-22(20)5-7-24(28)40-26)18-27-31(12-4-16-43(35,36)37)29-21-10-14-39-23(21)6-8-25(29)41-27/h5-10,13-14,17-18,20,22H,2-4,11-12,15-16H2,1H3,(H-,32,33,34,35,36,37)/p+1
• InChIKey: WDCUPXJWXDDVDN-UHFFFAOYSA-O
• XLogP: 6.79
• 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	695.98
LogP ≤ 5	6.79
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-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 135548052) is 3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is CCC(=C\c1sc2c([n+]1CCCS(=O)(=O)O)C1C=CSC1C=C2)/C=C1/Sc2ccc3sccc3c2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The InChIKey is WDCUPXJWXDDVDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H30N2O6S6/c1-2-19(17-26-30(11-3-15-42(32,33)34)28-20-9-13-38-22(20)5-7-24(28)40-26)18-27-31(12-4-16-43(35,36)37)29-21-10-14-39-23(21)6-8-25(29)41-27/h5-10,13-14,17-18,20,22H,2-4,11-12,15-16H2,1H3,(H-,32,33,34,35,36,37)/p+1.

What are the key properties of 3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 695.98 g/mol, XLogP of 6.79, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[[1-(3-sulfopropyl)-5a,8a-dihydrothieno[3,2-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[3,2-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 135548052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).