(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid

C44H48F3N2O5S+ — CID 89409636

About (5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid

(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 89409636) has the molecular formula C44H48F3N2O5S+ and a molecular weight of 773.94 g/mol. Its IUPAC name is (5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid
• PubChem CID: 89409636
• Molecular Formula: C44H48F3N2O5S+
• Molecular Weight: 773.94 g/mol
• Exact Mass: 773.32
• IUPAC Name: (5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid
• SMILES: CCCC[N+]1=C(/C=C/C2=C(c3c(F)cc(F)cc3F)/C(=C/C=C3/N(CCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)O)C2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C44H47F3N2O5S/c1-7-9-21-49-36-13-11-10-12-32(36)43(3,4)38(49)18-14-27-22-29(42(50)51)23-28(40(27)41-34(46)24-30(45)25-35(41)47)15-19-39-44(5,6)33-26-31(55(52,53)54)16-17-37(33)48(39)20-8-2/h10-19,24-26,29H,7-9,20-23H2,1-6H3,(H-,50,51,52,53,54)/p+1
• InChIKey: OTKCQAWKYGRAHN-UHFFFAOYSA-O
• XLogP: 10.05
• TPSA: 97.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.94
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 (5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid?

The IUPAC name of (5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid (CID 89409636) is (5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid.

What is the SMILES notation for (5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid?

The canonical SMILES for (5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid is CCCC[N+]1=C(/C=C/C2=C(c3c(F)cc(F)cc3F)/C(=C/C=C3/N(CCC)c4ccc(S(=O)(=O)O)cc4C3(C)C)CC(C(=O)O)C2)C(C)(C)c2ccccc21.

What is the InChIKey of (5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid?

The InChIKey is OTKCQAWKYGRAHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H47F3N2O5S/c1-7-9-21-49-36-13-11-10-12-32(36)43(3,4)38(49)18-14-27-22-29(42(50)51)23-28(40(27)41-34(46)24-30(45)25-35(41)47)15-19-39-44(5,6)33-26-31(55(52,53)54)16-17-37(33)48(39)20-8-2/h10-19,24-26,29H,7-9,20-23H2,1-6H3,(H-,50,51,52,53,54)/p+1.

What are the key properties of (5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid?

(5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 773.94 g/mol, XLogP of 10.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-propyl-5-sulfoindol-2-ylidene)ethylidene]-4-(2,4,6-trifluorophenyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 89409636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).