3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

C33H35N2O6S4+ — CID 59104893

About 3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 59104893) has the molecular formula C33H35N2O6S4+ and a molecular weight of 683.92 g/mol. Its IUPAC name is 3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 59104893
• Molecular Formula: C33H35N2O6S4+
• Molecular Weight: 683.92 g/mol
• Exact Mass: 683.14
• IUPAC Name: 3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• SMILES: CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)CC1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C33H34N2O6S4/c1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31/h3-6,9-16,21,31H,2,7-8,17-20,22H2,1H3,(H-,36,37,38,39,40,41)/p+1
• InChIKey: HVASOKUOCFGQHV-UHFFFAOYSA-O
• XLogP: 7.17
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.92
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 59104893) is 3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

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

The canonical SMILES for 3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is CCC(=Cc1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O)CC1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O.

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

The InChIKey is HVASOKUOCFGQHV-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H34N2O6S4/c1-2-23(21-30-34(17-7-19-44(36,37)38)32-26-11-5-3-9-24(26)13-15-28(32)42-30)22-31-35(18-8-20-45(39,40)41)33-27-12-6-4-10-25(27)14-16-29(33)43-31/h3-6,9-16,21,31H,2,7-8,17-20,22H2,1H3,(H-,36,37,38,39,40,41)/p+1.

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

3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 683.92 g/mol, XLogP of 7.17, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butyl]-2H-benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59104893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).