N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide

C49H53NO5Si — CID 134843171

IUPACN-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide
SMILESCC(C)(C)[Si](OCC(OCc1ccccc1)C(OCc1ccccc1)C(/C=[N+](\[O-])Cc1ccccc1)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H53NO5Si/c1-49(2,3)56(44-30-18-8-19-31-44,45-32-20-9-21-33-45)55-39-47(53-37-42-26-14-6-15-27-42)48(54-38-43-28-16-7-17-29-43)46(52-36-41-24-12-5-13-25-41)35-50(51)34-40-22-10-4-11-23-40/h4-33,35,46-48H,34,36-39H2,1-3H3/b50-35-
InChIKeyCOZKIVPRNFWFLS-PCIFVOTLSA-N
MW764.05 g/mol
LogP9.10
Rot. Bonds19

About N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide

N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide (PubChem CID 134843171) has the molecular formula C49H53NO5Si and a molecular weight of 764.05 g/mol. Its IUPAC name is N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide.

Molecular Properties

Compound NameN-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide
PubChem CID134843171
Molecular FormulaC49H53NO5Si
Molecular Weight764.05 g/mol
Exact Mass763.37
IUPAC NameN-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide
SMILESCC(C)(C)[Si](OCC(OCc1ccccc1)C(OCc1ccccc1)C(/C=[N+](\[O-])Cc1ccccc1)OCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C49H53NO5Si/c1-49(2,3)56(44-30-18-8-19-31-44,45-32-20-9-21-33-45)55-39-47(53-37-42-26-14-6-15-27-42)48(54-38-43-28-16-7-17-29-43)46(52-36-41-24-12-5-13-25-41)35-50(51)34-40-22-10-4-11-23-40/h4-33,35,46-48H,34,36-39H2,1-3H3/b50-35-
InChIKeyCOZKIVPRNFWFLS-PCIFVOTLSA-N
XLogP9.10
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.05
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide?
The IUPAC name of N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide (CID 134843171) is N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide.
What is the SMILES notation for N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide?
The canonical SMILES for N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide is CC(C)(C)[Si](OCC(OCc1ccccc1)C(OCc1ccccc1)C(/C=[N+](\[O-])Cc1ccccc1)OCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide?
The InChIKey is COZKIVPRNFWFLS-PCIFVOTLSA-N. The full InChI is InChI=1S/C49H53NO5Si/c1-49(2,3)56(44-30-18-8-19-31-44,45-32-20-9-21-33-45)55-39-47(53-37-42-26-14-6-15-27-42)48(54-38-43-28-16-7-17-29-43)46(52-36-41-24-12-5-13-25-41)35-50(51)34-40-22-10-4-11-23-40/h4-33,35,46-48H,34,36-39H2,1-3H3/b50-35-.
What are the key properties of N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide?
N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide has a molecular weight of 764.05 g/mol, XLogP of 9.10, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-2,3,4-tris(phenylmethoxy)pentan-1-imine oxide is sourced from PubChem (CID 134843171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).