(2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole

C54H67N3O+2 — CID 176879935

About (2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole

(2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole (PubChem CID 176879935) has the molecular formula C54H67N3O+2 and a molecular weight of 774.15 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
• PubChem CID: 176879935
• Molecular Formula: C54H67N3O+2
• Molecular Weight: 774.15 g/mol
• Exact Mass: 773.53
• IUPAC Name: (2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
• SMILES: CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2OC(c2cc[n+](Cc3ccc(C(C)(C)C)cc3)cc2)C(C)(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C54H67N3O/c1-13-56-45-21-17-15-19-43(45)53(9,10)47(56)31-27-39-25-26-40(28-32-48-54(11,12)44-20-16-18-22-46(44)57(48)14-2)49(39)58-50(52(6,7)8)41-33-35-55(36-34-41)37-38-23-29-42(30-24-38)51(3,4)5/h15-24,27-36,50H,13-14,25-26,37H2,1-12H3/q+2
• InChIKey: JUZMUNPHRGYUHP-UHFFFAOYSA-N
• XLogP: 12.75
• TPSA: 19.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.15
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The IUPAC name of (2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole (CID 176879935) is (2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The canonical SMILES for (2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole is CCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2OC(c2cc[n+](Cc3ccc(C(C)(C)C)cc3)cc2)C(C)(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of (2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

The InChIKey is JUZMUNPHRGYUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H67N3O/c1-13-56-45-21-17-15-19-43(45)53(9,10)47(56)31-27-39-25-26-40(28-32-48-54(11,12)44-20-16-18-22-46(44)57(48)14-2)49(39)58-50(52(6,7)8)41-33-35-55(36-34-41)37-38-23-29-42(30-24-38)51(3,4)5/h15-24,27-36,50H,13-14,25-26,37H2,1-12H3/q+2.

What are the key properties of (2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole?

(2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole has a molecular weight of 774.15 g/mol, XLogP of 12.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-[1-[1-[(4-tert-butylphenyl)methyl]pyridin-1-ium-4-yl]-2,2-dimethylpropoxy]-3-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole is sourced from PubChem (CID 176879935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).