tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane

C32H40NOSi+ — CID 154707791

About tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane

tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane (PubChem CID 154707791) has the molecular formula C32H40NOSi+ and a molecular weight of 482.76 g/mol. Its IUPAC name is tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane
• PubChem CID: 154707791
• Molecular Formula: C32H40NOSi+
• Molecular Weight: 482.76 g/mol
• Exact Mass: 482.29
• IUPAC Name: tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC/[N+]1=C\C=C\c1ccccc1
• InChI: InChI=1S/C32H40NOSi/c1-31(2,3)35(4,5)34-32(28-20-11-7-12-21-28,29-22-13-8-14-23-29)30-24-16-26-33(30)25-15-19-27-17-9-6-10-18-27/h6-15,17-23,25,30H,16,24,26H2,1-5H3/q+1/b19-15+,33-25+/t30-/m0/s1
• InChIKey: ANAIFGGLCVZPCZ-XMMHYLJNSA-N
• XLogP: 7.91
• TPSA: 12.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.76
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane?

The IUPAC name of tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane (CID 154707791) is tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane.

What is the SMILES notation for tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane?

The canonical SMILES for tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCC/[N+]1=C\C=C\c1ccccc1.

What is the InChIKey of tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane?

The InChIKey is ANAIFGGLCVZPCZ-XMMHYLJNSA-N. The full InChI is InChI=1S/C32H40NOSi/c1-31(2,3)35(4,5)34-32(28-20-11-7-12-21-28,29-22-13-8-14-23-29)30-24-16-26-33(30)25-15-19-27-17-9-6-10-18-27/h6-15,17-23,25,30H,16,24,26H2,1-5H3/q+1/b19-15+,33-25+/t30-/m0/s1.

What are the key properties of tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane?

tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane has a molecular weight of 482.76 g/mol, XLogP of 7.91, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane is sourced from PubChem (CID 154707791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).