(2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole

C35H45N2O2+ — CID 23311992

About (2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole

(2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole (PubChem CID 23311992) has the molecular formula C35H45N2O2+ and a molecular weight of 525.76 g/mol. Its IUPAC name is (2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole.

Molecular Properties

• Compound Name: (2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole
• PubChem CID: 23311992
• Molecular Formula: C35H45N2O2+
• Molecular Weight: 525.76 g/mol
• Exact Mass: 525.35
• IUPAC Name: (2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole
• SMILES: CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccc(OC)cc3C2(C)C)C(CC)(CC)c2cc(OC)ccc21
• InChI: InChI=1S/C35H45N2O2/c1-9-35(10-2)29-25-27(39-8)21-23-31(29)37(12-4)33(35)19-17-15-13-14-16-18-32-34(5,6)28-24-26(38-7)20-22-30(28)36(32)11-3/h13-25H,9-12H2,1-8H3/q+1
• InChIKey: IGJYOTWILNMROZ-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 24.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.76
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole?

The IUPAC name of (2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole (CID 23311992) is (2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole.

What is the SMILES notation for (2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole?

The canonical SMILES for (2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole is CCN1/C(=C/C=C/C=C/C=C/C2=[N+](CC)c3ccc(OC)cc3C2(C)C)C(CC)(CC)c2cc(OC)ccc21.

What is the InChIKey of (2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole?

The InChIKey is IGJYOTWILNMROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N2O2/c1-9-35(10-2)29-25-27(39-8)21-23-31(29)37(12-4)33(35)19-17-15-13-14-16-18-32-34(5,6)28-24-26(38-7)20-22-30(28)36(32)11-3/h13-25H,9-12H2,1-8H3/q+1.

What are the key properties of (2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole?

(2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole has a molecular weight of 525.76 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole is sourced from PubChem (CID 23311992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).