3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C32H38N3O6S4+ — CID 72599003

About 3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 72599003) has the molecular formula C32H38N3O6S4+ and a molecular weight of 688.94 g/mol. Its IUPAC name is 3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• PubChem CID: 72599003
• Molecular Formula: C32H38N3O6S4+
• Molecular Weight: 688.94 g/mol
• Exact Mass: 688.16
• IUPAC Name: 3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
• SMILES: CCN(C)C1=C(C=Cc2sc3ccccc3[n+]2CCCS(=O)(=O)O)CCC1=CC=C1Sc2ccccc2N1CCCS(=O)(=O)O
• InChI: InChI=1S/C32H37N3O6S4/c1-3-33(2)32-24(16-18-30-34(20-8-22-44(36,37)38)26-10-4-6-12-28(26)42-30)14-15-25(32)17-19-31-35(21-9-23-45(39,40)41)27-11-5-7-13-29(27)43-31/h4-7,10-13,16-19H,3,8-9,14-15,20-23H2,1-2H3,(H-,36,37,38,39,40,41)/p+1
• InChIKey: GWTLPJDLHQZEFL-UHFFFAOYSA-O
• XLogP: 6.14
• TPSA: 119.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.94
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 72599003) is 3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is CCN(C)C1=C(C=Cc2sc3ccccc3[n+]2CCCS(=O)(=O)O)CCC1=CC=C1Sc2ccccc2N1CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

The InChIKey is GWTLPJDLHQZEFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H37N3O6S4/c1-3-33(2)32-24(16-18-30-34(20-8-22-44(36,37)38)26-10-4-6-12-28(26)42-30)14-15-25(32)17-19-31-35(21-9-23-45(39,40)41)27-11-5-7-13-29(27)43-31/h4-7,10-13,16-19H,3,8-9,14-15,20-23H2,1-2H3,(H-,36,37,38,39,40,41)/p+1.

What are the key properties of 3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?

3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 688.94 g/mol, XLogP of 6.14, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[ethyl(methyl)amino]-3-[2-[3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72599003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).