2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

C54H64N3O10S2+ — CID 158240797

About 2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (PubChem CID 158240797) has the molecular formula C54H64N3O10S2+ and a molecular weight of 979.25 g/mol. Its IUPAC name is 2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• PubChem CID: 158240797
• Molecular Formula: C54H64N3O10S2+
• Molecular Weight: 979.25 g/mol
• Exact Mass: 978.40
• IUPAC Name: 2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
• SMILES: CCCC[N+]1=C(C=CC2=C(Oc3ccc(CCC(=O)CCCN4C(=O)C=CC4=O)cc3)C(=CC=C3N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C54H63N3O10S2/c1-6-7-33-55-46-18-9-8-17-44(46)53(2,3)48(55)29-22-39-14-12-15-40(52(39)67-42-25-20-38(21-26-42)19-24-41(58)16-13-35-57-50(59)31-32-51(57)60)23-30-49-54(4,5)45-37-43(69(64,65)66)27-28-47(45)56(49)34-10-11-36-68(61,62)63/h8-9,17-18,20-23,25-32,37H,6-7,10-16,19,24,33-36H2,1-5H3,(H-,61,62,63,64,65,66)/p+1
• InChIKey: DDTSAYZTHQZKIZ-UHFFFAOYSA-O
• XLogP: 9.67
• TPSA: 178.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.25
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The IUPAC name of 2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid (CID 158240797) is 2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is CCCC[N+]1=C(C=CC2=C(Oc3ccc(CCC(=O)CCCN4C(=O)C=CC4=O)cc3)C(=CC=C3N(CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

The InChIKey is DDTSAYZTHQZKIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H63N3O10S2/c1-6-7-33-55-46-18-9-8-17-44(46)53(2,3)48(55)29-22-39-14-12-15-40(52(39)67-42-25-20-38(21-26-42)19-24-41(58)16-13-35-57-50(59)31-32-51(57)60)23-30-49-54(4,5)45-37-43(69(64,65)66)27-28-47(45)56(49)34-10-11-36-68(61,62)63/h8-9,17-18,20-23,25-32,37H,6-7,10-16,19,24,33-36H2,1-5H3,(H-,61,62,63,64,65,66)/p+1.

What are the key properties of 2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid?

2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid has a molecular weight of 979.25 g/mol, XLogP of 9.67, 21 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-[4-[6-(2,5-dioxopyrrol-1-yl)-3-oxohexyl]phenoxy]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid is sourced from PubChem (CID 158240797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).