ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide

C42H55BrN2O4 — CID 46235284

About ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide

ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide (PubChem CID 46235284) has the molecular formula C42H55BrN2O4 and a molecular weight of 731.82 g/mol. Its IUPAC name is ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide.

Molecular Properties

• Compound Name: ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide
• PubChem CID: 46235284
• Molecular Formula: C42H55BrN2O4
• Molecular Weight: 731.82 g/mol
• Exact Mass: 730.33
• IUPAC Name: ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide
• SMILES: CCOC(=O)CCCN1/C(=C\C2=C/C(=C/C3=[N+](CCCC(=O)OCC)c4ccccc4C3(C)C)CC(C)(C)C2)C(C)(C)c2ccccc21.[Br-]
• InChI: InChI=1S/C42H55N2O4.BrH/c1-9-47-38(45)21-15-23-43-34-19-13-11-17-32(34)41(5,6)36(43)26-30-25-31(29-40(3,4)28-30)27-37-42(7,8)33-18-12-14-20-35(33)44(37)24-16-22-39(46)48-10-2;/h11-14,17-20,25-27H,9-10,15-16,21-24,28-29H2,1-8H3;1H/q+1;/p-1
• InChIKey: QPHYAFANKRWCGQ-UHFFFAOYSA-M
• XLogP: 6.11
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.82
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide?

The IUPAC name of ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide (CID 46235284) is ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide.

What is the SMILES notation for ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide?

The canonical SMILES for ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide is CCOC(=O)CCCN1/C(=C\C2=C/C(=C/C3=[N+](CCCC(=O)OCC)c4ccccc4C3(C)C)CC(C)(C)C2)C(C)(C)c2ccccc21.[Br-].

What is the InChIKey of ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide?

The InChIKey is QPHYAFANKRWCGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H55N2O4.BrH/c1-9-47-38(45)21-15-23-43-34-19-13-11-17-32(34)41(5,6)36(43)26-30-25-31(29-40(3,4)28-30)27-37-42(7,8)33-18-12-14-20-35(33)44(37)24-16-22-39(46)48-10-2;/h11-14,17-20,25-27H,9-10,15-16,21-24,28-29H2,1-8H3;1H/q+1;/p-1.

What are the key properties of ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide?

ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide has a molecular weight of 731.82 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2Z)-2-[[(3E)-3-[[1-(4-ethoxy-4-oxobutyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,3-dimethylindol-1-yl]butanoate bromide is sourced from PubChem (CID 46235284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).