4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C43H51N2O8S2+ — CID 126668989

About 4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 126668989) has the molecular formula C43H51N2O8S2+ and a molecular weight of 788.02 g/mol. Its IUPAC name is 4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 126668989
• Molecular Formula: C43H51N2O8S2+
• Molecular Weight: 788.02 g/mol
• Exact Mass: 787.31
• IUPAC Name: 4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-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)OCO/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1
• InChI: InChI=1S/C43H50N2O8S2/c1-31-18-20-32(21-19-31)41-37(22-24-39-42(2,3)33-14-6-8-16-35(33)44(39)26-10-12-28-54(46,47)48)52-30-53-38(41)23-25-40-43(4,5)34-15-7-9-17-36(34)45(40)27-11-13-29-55(49,50)51/h6-9,14-25H,10-13,26-30H2,1-5H3,(H-,46,47,48,49,50,51)/p+1
• InChIKey: YRSQZAOUMBIJQO-UHFFFAOYSA-O
• XLogP: 8.24
• TPSA: 133.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.02
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 126668989) is 4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-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)OCO/C2=C\C=C2\N(CCCCS(=O)(=O)O)c3ccccc3C2(C)C)cc1.

What is the InChIKey of 4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is YRSQZAOUMBIJQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H50N2O8S2/c1-31-18-20-32(21-19-31)41-37(22-24-39-42(2,3)33-14-6-8-16-35(33)44(39)26-10-12-28-54(46,47)48)52-30-53-38(41)23-25-40-43(4,5)34-15-7-9-17-36(34)45(40)27-11-13-29-55(49,50)51/h6-9,14-25H,10-13,26-30H2,1-5H3,(H-,46,47,48,49,50,51)/p+1.

What are the key properties of 4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 788.02 g/mol, XLogP of 8.24, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2Z)-2-[6-[(E)-2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-5-(4-methylphenyl)-1,3-dioxin-4-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 126668989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).