4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid

C43H59N2O6S2+ — CID 157276855

About 4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid

4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 157276855) has the molecular formula C43H59N2O6S2+ and a molecular weight of 764.09 g/mol. Its IUPAC name is 4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 157276855
• Molecular Formula: C43H59N2O6S2+
• Molecular Weight: 764.09 g/mol
• Exact Mass: 763.38
• IUPAC Name: 4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C1C(C)(C)C)N2CCCCS(=O)(=O)O
• InChI: InChI=1S/C43H58N2O6S2/c1-31-20-23-37-35(30-31)43(7,8)39(45(37)27-12-14-29-53(49,50)51)25-22-33-17-15-16-32(40(33)41(2,3)4)21-24-38-42(5,6)34-18-9-10-19-36(34)44(38)26-11-13-28-52(46,47)48/h9-10,18-25,30H,11-17,26-29H2,1-8H3,(H-,46,47,48,49,50,51)/p+1
• InChIKey: KBEWPHNHDWIJJR-UHFFFAOYSA-O
• XLogP: 9.40
• TPSA: 114.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.09
LogP ≤ 5	9.40
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-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid (CID 157276855) is 4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid is Cc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C1C(C)(C)C)N2CCCCS(=O)(=O)O.

What is the InChIKey of 4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is KBEWPHNHDWIJJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H58N2O6S2/c1-31-20-23-37-35(30-31)43(7,8)39(45(37)27-12-14-29-53(49,50)51)25-22-33-17-15-16-32(40(33)41(2,3)4)21-24-38-42(5,6)34-18-9-10-19-36(34)44(38)26-11-13-28-52(46,47)48/h9-10,18-25,30H,11-17,26-29H2,1-8H3,(H-,46,47,48,49,50,51)/p+1.

What are the key properties of 4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid?

4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 764.09 g/mol, XLogP of 9.40, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-tert-butyl-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 157276855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).