ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate

C40H47BF4N2O2 — CID 46204578

About ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate

ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate (PubChem CID 46204578) has the molecular formula C40H47BF4N2O2 and a molecular weight of 674.63 g/mol. Its IUPAC name is ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate.

Molecular Properties

• Compound Name: ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate
• PubChem CID: 46204578
• Molecular Formula: C40H47BF4N2O2
• Molecular Weight: 674.63 g/mol
• Exact Mass: 674.37
• IUPAC Name: ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate
• SMILES: CCOC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](Cc3ccccc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.F[B-](F)(F)F
• InChI: InChI=1S/C40H47N2O2.BF4/c1-6-44-38(43)28-14-9-19-29-41-34-24-17-15-22-32(34)39(2,3)36(41)26-12-8-13-27-37-40(4,5)33-23-16-18-25-35(33)42(37)30-31-20-10-7-11-21-31;2-1(3,4)5/h7-8,10-13,15-18,20-27H,6,9,14,19,28-30H2,1-5H3;/q+1;-1
• InChIKey: UTOCFPZLCJSGAY-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 32.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.63
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate?

The IUPAC name of ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate (CID 46204578) is ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate.

What is the SMILES notation for ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate?

The canonical SMILES for ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate is CCOC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](Cc3ccccc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.F[B-](F)(F)F.

What is the InChIKey of ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate?

The InChIKey is UTOCFPZLCJSGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N2O2.BF4/c1-6-44-38(43)28-14-9-19-29-41-34-24-17-15-22-32(34)39(2,3)36(41)26-12-8-13-27-37-40(4,5)33-23-16-18-25-35(33)42(37)30-31-20-10-7-11-21-31;2-1(3,4)5/h7-8,10-13,15-18,20-27H,6,9,14,19,28-30H2,1-5H3;/q+1;-1.

What are the key properties of ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate?

ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate has a molecular weight of 674.63 g/mol, XLogP of 10.48, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[(2E)-2-[(2E,4E)-5-(1-benzyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]hexanoate tetrafluoroborate is sourced from PubChem (CID 46204578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).