4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C45H55N2O6S2+ — CID 126665405

About 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 126665405) has the molecular formula C45H55N2O6S2+ and a molecular weight of 784.08 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 126665405
• Molecular Formula: C45H55N2O6S2+
• Molecular Weight: 784.08 g/mol
• Exact Mass: 783.35
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: Cc1ccc(C2=C(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1
• InChI: InChI=1S/C45H54N2O6S2/c1-33-21-23-36(24-22-33)43-34(25-27-41-44(2,3)37-17-6-8-19-39(37)46(41)29-10-12-31-54(48,49)50)15-14-16-35(43)26-28-42-45(4,5)38-18-7-9-20-40(38)47(42)30-11-13-32-55(51,52)53/h6-9,17-28H,10-16,29-32H2,1-5H3,(H-,48,49,50,51,52,53)/p+1
• InChIKey: OKZUQZAXEKOLBT-UHFFFAOYSA-O
• XLogP: 9.51
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.08
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 126665405) is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is Cc1ccc(C2=C(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is OKZUQZAXEKOLBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H54N2O6S2/c1-33-21-23-36(24-22-33)43-34(25-27-41-44(2,3)37-17-6-8-19-39(37)46(41)29-10-12-31-54(48,49)50)15-14-16-35(43)26-28-42-45(4,5)38-18-7-9-20-40(38)47(42)30-11-13-32-55(51,52)53/h6-9,17-28H,10-16,29-32H2,1-5H3,(H-,48,49,50,51,52,53)/p+1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 784.08 g/mol, XLogP of 9.51, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-methylphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 126665405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).