3-[5-methoxy-2-[2-[[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

C32H31N2O7S5- — CID 4651495

About 3-[5-methoxy-2-[2-[[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-[[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 4651495) has the molecular formula C32H31N2O7S5- and a molecular weight of 715.94 g/mol. Its IUPAC name is 3-[5-methoxy-2-[2-[[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-[[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: 4651495
• Molecular Formula: C32H31N2O7S5-
• Molecular Weight: 715.94 g/mol
• Exact Mass: 715.07
• IUPAC Name: 3-[5-methoxy-2-[2-[[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(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2cc(OC)c3ccsc3c2N1CCCS(=O)(=O)[O-]
• InChI: InChI=1S/C32H32N2O7S5/c1-3-21(18-28-33(13-6-16-45(35,36)37)30-23-9-5-4-8-22(23)10-11-26(30)43-28)19-29-34(14-7-17-46(38,39)40)31-27(44-29)20-25(41-2)24-12-15-42-32(24)31/h4-5,8-12,15,18-20H,3,6-7,13-14,16-17H2,1-2H3,(H-,35,36,37,38,39,40)/p-1
• InChIKey: HDUGYXYQNWLDBG-UHFFFAOYSA-M
• XLogP: 6.68
• TPSA: 130.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.94
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
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-[5-methoxy-2-[2-[[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-[[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 4651495) is 3-[5-methoxy-2-[2-[[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-[[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-[[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(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-])C=C1Sc2cc(OC)c3ccsc3c2N1CCCS(=O)(=O)[O-].

What is the InChIKey of 3-[5-methoxy-2-[2-[[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 HDUGYXYQNWLDBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H32N2O7S5/c1-3-21(18-28-33(13-6-16-45(35,36)37)30-23-9-5-4-8-22(23)10-11-26(30)43-28)19-29-34(14-7-17-46(38,39)40)31-27(44-29)20-25(41-2)24-12-15-42-32(24)31/h4-5,8-12,15,18-20H,3,6-7,13-14,16-17H2,1-2H3,(H-,35,36,37,38,39,40)/p-1.

What are the key properties of 3-[5-methoxy-2-[2-[[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-[[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 715.94 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-methoxy-2-[2-[[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 4651495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).