4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C47H53N2O9S2+ — CID 102101786

About 4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 102101786) has the molecular formula C47H53N2O9S2+ and a molecular weight of 854.08 g/mol. Its IUPAC name is 4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 102101786
• Molecular Formula: C47H53N2O9S2+
• Molecular Weight: 854.08 g/mol
• Exact Mass: 853.32
• IUPAC Name: 4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc3ccc(=O)oc3c2)N(CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C47H52N2O9S2/c1-46(2)37-16-5-7-18-39(37)48(28-9-11-30-59(51,52)53)42(46)25-21-34-14-13-15-35(45(34)57-36-24-20-33-23-27-44(50)58-41(33)32-36)22-26-43-47(3,4)38-17-6-8-19-40(38)49(43)29-10-12-31-60(54,55)56/h5-8,16-27,32H,9-15,28-31H2,1-4H3,(H-,51,52,53,54,55,56)/p+1
• InChIKey: GEDWKOKJILDCGX-UHFFFAOYSA-O
• XLogP: 9.19
• TPSA: 154.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.08
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 102101786) is 4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Oc2ccc3ccc(=O)oc3c2)N(CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is GEDWKOKJILDCGX-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H52N2O9S2/c1-46(2)37-16-5-7-18-39(37)48(28-9-11-30-59(51,52)53)42(46)25-21-34-14-13-15-35(45(34)57-36-24-20-33-23-27-44(50)58-41(33)32-36)22-26-43-47(3,4)38-17-6-8-19-40(38)49(43)29-10-12-31-60(54,55)56/h5-8,16-27,32H,9-15,28-31H2,1-4H3,(H-,51,52,53,54,55,56)/p+1.

What are the key properties of 4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 854.08 g/mol, XLogP of 9.19, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-(2-oxochromen-7-yl)oxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 102101786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).