(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole

C44H54N3O+ — CID 129092235

About (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole

(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole (PubChem CID 129092235) has the molecular formula C44H54N3O+ and a molecular weight of 640.94 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole.

Molecular Properties

• Compound Name: (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole
• PubChem CID: 129092235
• Molecular Formula: C44H54N3O+
• Molecular Weight: 640.94 g/mol
• Exact Mass: 640.43
• IUPAC Name: (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole
• SMILES: CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2OC(c2ccncc2)C(C)C)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C44H54N3O/c1-11-46-37-19-13-30(5)27-35(37)43(7,8)39(46)21-17-32-15-16-33(42(32)48-41(29(3)4)34-23-25-45-26-24-34)18-22-40-44(9,10)36-28-31(6)14-20-38(36)47(40)12-2/h13-14,17-29,41H,11-12,15-16H2,1-10H3/q+1
• InChIKey: BIUFCFVWEDWMPE-UHFFFAOYSA-N
• XLogP: 10.74
• TPSA: 28.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.94
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole?

The IUPAC name of (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole (CID 129092235) is (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole.

What is the SMILES notation for (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole?

The canonical SMILES for (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole is CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccc(C)cc4C3(C)C)=C2OC(c2ccncc2)C(C)C)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole?

The InChIKey is BIUFCFVWEDWMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N3O/c1-11-46-37-19-13-30(5)27-35(37)43(7,8)39(46)21-17-32-15-16-33(42(32)48-41(29(3)4)34-23-25-45-26-24-34)18-22-40-44(9,10)36-28-31(6)14-20-38(36)47(40)12-2/h13-14,17-29,41H,11-12,15-16H2,1-10H3/q+1.

What are the key properties of (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole?

(2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole has a molecular weight of 640.94 g/mol, XLogP of 10.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-ethyl-2-[(2E)-2-[3-[(E)-2-(1-ethyl-3,3,5-trimethylindol-1-ium-2-yl)ethenyl]-2-(2-methyl-1-pyridin-4-ylpropoxy)cyclopent-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindole is sourced from PubChem (CID 129092235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).