(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate

C50H64N2O4S — CID 168764795

About (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate

(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate (PubChem CID 168764795) has the molecular formula C50H64N2O4S and a molecular weight of 789.14 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate
• PubChem CID: 168764795
• Molecular Formula: C50H64N2O4S
• Molecular Weight: 789.14 g/mol
• Exact Mass: 788.46
• IUPAC Name: (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate
• SMILES: CCCC[N+]1=C(/C=C/C2=C(Oc3ccccc3C)/C(=C/C=C3/N(CCCCCC(C)(C)C)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C50H64N2O4S/c1-10-11-33-51-42-24-15-14-23-40(42)49(6,7)45(51)30-26-37-21-19-22-38(47(37)56-44-25-16-13-20-36(44)2)27-31-46-50(8,9)41-35-39(57(53,54)55)28-29-43(41)52(46)34-18-12-17-32-48(3,4)5/h13-16,20,23-31,35H,10-12,17-19,21-22,32-34H2,1-9H3
• InChIKey: APYQBSYFLCQKAY-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 72.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.14
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
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 (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate (CID 168764795) is (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate is CCCC[N+]1=C(/C=C/C2=C(Oc3ccccc3C)/C(=C/C=C3/N(CCCCCC(C)(C)C)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC2)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate?

The InChIKey is APYQBSYFLCQKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H64N2O4S/c1-10-11-33-51-42-24-15-14-23-40(42)49(6,7)45(51)30-26-37-21-19-22-38(47(37)56-44-25-16-13-20-36(44)2)27-31-46-50(8,9)41-35-39(57(53,54)55)28-29-43(41)52(46)34-18-12-17-32-48(3,4)5/h13-16,20,23-31,35H,10-12,17-19,21-22,32-34H2,1-9H3.

What are the key properties of (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate has a molecular weight of 789.14 g/mol, XLogP of 12.36, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(2-methylphenoxy)cyclohex-2-en-1-ylidene]ethylidene]-1-(6,6-dimethylheptyl)-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 168764795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).