3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

C38H41N2O6S4+ — CID 102068555

About 3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid

3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (PubChem CID 102068555) has the molecular formula C38H41N2O6S4+ and a molecular weight of 750.02 g/mol. Its IUPAC name is 3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• PubChem CID: 102068555
• Molecular Formula: C38H41N2O6S4+
• Molecular Weight: 750.02 g/mol
• Exact Mass: 749.18
• IUPAC Name: 3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
• SMILES: CCC(=CC(C)=C(C=C1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O)CC)c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O
• InChI: InChI=1S/C38H40N2O6S4/c1-4-27(25-35-39(20-10-22-49(41,42)43)36-31-14-8-6-12-29(31)16-18-33(36)47-35)26(3)24-28(5-2)38-40(21-11-23-50(44,45)46)37-32-15-9-7-13-30(32)17-19-34(37)48-38/h6-9,12-19,24-25H,4-5,10-11,20-23H2,1-3H3,(H-,41,42,43,44,45,46)/p+1
• InChIKey: IKRYVCAQXALGCL-UHFFFAOYSA-O
• XLogP: 9.02
• TPSA: 115.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.02
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', '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-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid (CID 102068555) is 3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is CCC(=CC(C)=C(C=C1Sc2ccc3ccccc3c2N1CCCS(=O)(=O)O)CC)c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

The InChIKey is IKRYVCAQXALGCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H40N2O6S4/c1-4-27(25-35-39(20-10-22-49(41,42)43)36-31-14-8-6-12-29(31)16-18-33(36)47-35)26(3)24-28(5-2)38-40(21-11-23-50(44,45)46)37-32-15-9-7-13-30(32)17-19-34(37)48-38/h6-9,12-19,24-25H,4-5,10-11,20-23H2,1-3H3,(H-,41,42,43,44,45,46)/p+1.

What are the key properties of 3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid?

3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid has a molecular weight of 750.02 g/mol, XLogP of 9.02, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-ethyl-3-methyl-5-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]hepta-2,4-dienylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 102068555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).