N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide

C26H37NO4Si — CID 134924673

IUPACN-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESCC1(C)O[C@@H](/C=[N+](\[O-])C(c2ccccc2)c2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C26H37NO4Si/c1-25(2,3)32(6,7)29-19-23-22(30-26(4,5)31-23)18-27(28)24(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-18,22-24H,19H2,1-7H3/b27-18-/t22-,23-/m0/s1
InChIKeyCDBNLPJOYOVMLV-AXJPGLEXSA-N
MW455.67 g/mol
LogP5.90
Rot. Bonds7

About N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide

N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (PubChem CID 134924673) has the molecular formula C26H37NO4Si and a molecular weight of 455.67 g/mol. Its IUPAC name is N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
PubChem CID134924673
Molecular FormulaC26H37NO4Si
Molecular Weight455.67 g/mol
Exact Mass455.25
IUPAC NameN-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide
SMILESCC1(C)O[C@@H](/C=[N+](\[O-])C(c2ccccc2)c2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1
InChIInChI=1S/C26H37NO4Si/c1-25(2,3)32(6,7)29-19-23-22(30-26(4,5)31-23)18-27(28)24(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-18,22-24H,19H2,1-7H3/b27-18-/t22-,23-/m0/s1
InChIKeyCDBNLPJOYOVMLV-AXJPGLEXSA-N
XLogP5.90
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.67
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The IUPAC name of N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide (CID 134924673) is N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide.
What is the SMILES notation for N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The canonical SMILES for N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is CC1(C)O[C@@H](/C=[N+](\[O-])C(c2ccccc2)c2ccccc2)[C@H](CO[Si](C)(C)C(C)(C)C)O1.
What is the InChIKey of N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
The InChIKey is CDBNLPJOYOVMLV-AXJPGLEXSA-N. The full InChI is InChI=1S/C26H37NO4Si/c1-25(2,3)32(6,7)29-19-23-22(30-26(4,5)31-23)18-27(28)24(20-14-10-8-11-15-20)21-16-12-9-13-17-21/h8-18,22-24H,19H2,1-7H3/b27-18-/t22-,23-/m0/s1.
What are the key properties of N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide?
N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide has a molecular weight of 455.67 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-1-[(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine oxide is sourced from PubChem (CID 134924673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).