1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol

C26H38NO2Si+ — CID 53310570

IUPAC1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol
SMILESCCC(O)C(C)/C=[N+]1\CCCC1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H38NO2Si/c1-6-24(28)21(2)20-27-19-13-18-25(27)26(29-30(3,4)5,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,20-21,24-25,28H,6,13,18-19H2,1-5H3/q+1/b27-20+
InChIKeyHVBHRBCLEIWXMK-NHFJDJAPSA-N
MW424.68 g/mol
LogP5.43
Rot. Bonds8

About 1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol

1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol (PubChem CID 53310570) has the molecular formula C26H38NO2Si+ and a molecular weight of 424.68 g/mol. Its IUPAC name is 1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol.

Molecular Properties

Compound Name1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol
PubChem CID53310570
Molecular FormulaC26H38NO2Si+
Molecular Weight424.68 g/mol
Exact Mass424.27
IUPAC Name1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol
SMILESCCC(O)C(C)/C=[N+]1\CCCC1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H38NO2Si/c1-6-24(28)21(2)20-27-19-13-18-25(27)26(29-30(3,4)5,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,20-21,24-25,28H,6,13,18-19H2,1-5H3/q+1/b27-20+
InChIKeyHVBHRBCLEIWXMK-NHFJDJAPSA-N
XLogP5.43
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.68
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S)-3-[[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]methyl]-2,2-dimethylcyclopropyl]-diphenylmethanol
CID 53309773
[diphenyl-[1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 53310428
[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 102099897
trimethyl-[[(2S)-1-[(4S,5R,6R)-3-methyl-2-oxido-4-phenyl-5-propan-2-yl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 102580761
[[(2S)-1-[(4S,5R,6R)-3,5-dimethyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]-trimethylsilane
CID 102580765
trimethyl-[[(2S)-1-[(4S,5R)-5-methyl-2-oxido-4-phenyl-5,6-dihydro-4H-oxazin-2-ium-6-yl]pyrrolidin-2-yl]-diphenylmethoxy]silane
CID 134838472
trimethyl-[[(2S)-1-[(2R,3S)-2-methyl-4-nitro-3-phenylbutylidene]pyrrolidin-1-ium-2-yl]-diphenylmethoxy]silane
CID 134838759
[[(2S)-1-(3,3-dimethoxyprop-2-enylidene)pyrrolidin-1-ium-2-yl]-diphenylmethoxy]-trimethylsilane
CID 134843770
(E,1R)-4-[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-1-phenylbut-3-en-1-ol
CID 134848170
(E,1S)-4-[(2S)-2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-yl]-1-phenylbut-3-en-1-ol
CID 134848171
[diphenyl-[(2S)-1-prop-2-enylidenepyrrolidin-1-ium-2-yl]methoxy]-trimethylsilane
CID 134942214
tert-butyl-[diphenyl-[(2S)-1-[(E)-3-phenylprop-2-enylidene]pyrrolidin-1-ium-2-yl]methoxy]-dimethylsilane
CID 154707791

Frequently Asked Questions

What is the IUPAC name of 1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol?
The IUPAC name of 1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol (CID 53310570) is 1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol.
What is the SMILES notation for 1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol?
The canonical SMILES for 1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol is CCC(O)C(C)/C=[N+]1\CCCC1C(O[Si](C)(C)C)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol?
The InChIKey is HVBHRBCLEIWXMK-NHFJDJAPSA-N. The full InChI is InChI=1S/C26H38NO2Si/c1-6-24(28)21(2)20-27-19-13-18-25(27)26(29-30(3,4)5,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,20-21,24-25,28H,6,13,18-19H2,1-5H3/q+1/b27-20+.
What are the key properties of 1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol?
1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol has a molecular weight of 424.68 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[diphenyl(trimethylsilyloxy)methyl]pyrrolidin-1-ium-1-ylidene]-2-methylpentan-3-ol is sourced from PubChem (CID 53310570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).