3-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine

C35H36N3O7S6+ — CID 126958826

About 3-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine

3-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine (PubChem CID 126958826) has the molecular formula C35H36N3O7S6+ and a molecular weight of 803.09 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine.

Molecular Properties

• Compound Name: 3-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine
• PubChem CID: 126958826
• Molecular Formula: C35H36N3O7S6+
• Molecular Weight: 803.09 g/mol
• Exact Mass: 802.09
• IUPAC Name: 3-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine
• SMILES: CCC(/C=C1\Sc2ccc3ccsc3c2N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O.c1ccncc1
• InChI: InChI=1S/C30H30N2O7S6.C5H5N/c1-3-19(16-25-31(10-4-14-44(33,34)35)27-23(42-25)7-6-20-8-12-40-29(20)27)17-26-32(11-5-15-45(36,37)38)28-24(43-26)18-22(39-2)21-9-13-41-30(21)28;1-2-4-6-5-3-1/h6-9,12-13,16-18H,3-5,10-11,14-15H2,1-2H3,(H-,33,34,35,36,37,38);1-5H/p+1
• InChIKey: UDPIQLPPOJMPDI-UHFFFAOYSA-O
• XLogP: 8.51
• TPSA: 137.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.09
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine?

The IUPAC name of 3-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine (CID 126958826) is 3-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine.

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

The canonical SMILES for 3-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine is CCC(/C=C1\Sc2ccc3ccsc3c2N1CCCS(=O)(=O)O)=C\c1sc2cc(OC)c3ccsc3c2[n+]1CCCS(=O)(=O)O.c1ccncc1.

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

The InChIKey is UDPIQLPPOJMPDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H30N2O7S6.C5H5N/c1-3-19(16-25-31(10-4-14-44(33,34)35)27-23(42-25)7-6-20-8-12-40-29(20)27)17-26-32(11-5-15-45(36,37)38)28-24(43-26)18-22(39-2)21-9-13-41-30(21)28;1-2-4-6-5-3-1/h6-9,12-13,16-18H,3-5,10-11,14-15H2,1-2H3,(H-,33,34,35,36,37,38);1-5H/p+1.

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

3-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine has a molecular weight of 803.09 g/mol, XLogP of 8.51, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine is sourced from PubChem (CID 126958826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).