3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate

C33H33N2O8S5- — CID 5179260

About 3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate

3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate (PubChem CID 5179260) has the molecular formula C33H33N2O8S5- and a molecular weight of 745.97 g/mol. Its IUPAC name is 3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate
• PubChem CID: 5179260
• Molecular Formula: C33H33N2O8S5-
• Molecular Weight: 745.97 g/mol
• Exact Mass: 745.08
• IUPAC Name: 3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate
• SMILES: CCC(=Cc1sc2cc(OC)c3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2cc(OC)c3ccsc3c2N1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C33H34N2O8S5/c1-4-21(18-30-35(13-8-16-48(39,40)41)32-28(46-30)20-26(43-3)24-11-14-44-33(24)32)17-29-34(12-7-15-47(36,37)38)31-23-10-6-5-9-22(23)25(42-2)19-27(31)45-29/h5-6,9-11,14,17-20H,4,7-8,12-13,15-16H2,1-3H3,(H-,36,37,38,39,40,41)/p-1
• InChIKey: NBQKHYSKOFLNCN-UHFFFAOYSA-M
• XLogP: 6.69
• TPSA: 139.98 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.97
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate (CID 5179260) is 3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate is CCC(=Cc1sc2cc(OC)c3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2cc(OC)c3ccsc3c2N1CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate?

The InChIKey is NBQKHYSKOFLNCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H34N2O8S5/c1-4-21(18-30-35(13-8-16-48(39,40)41)32-28(46-30)20-26(43-3)24-11-14-44-33(24)32)17-29-34(12-7-15-47(36,37)38)31-23-10-6-5-9-22(23)25(42-2)19-27(31)45-29/h5-6,9-11,14,17-20H,4,7-8,12-13,15-16H2,1-3H3,(H-,36,37,38,39,40,41)/p-1.

What are the key properties of 3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate?

3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate has a molecular weight of 745.97 g/mol, XLogP of 6.69, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methoxy-2-[2-[[5-methoxy-1-(3-sulfonatopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 5179260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).