(4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide

C33H35NO5 — CID 134969695

IUPAC(4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide
SMILES[O-]/[N+](=C\C(OCc1ccccc1)C(OCc1ccccc1)[C@H](O)COCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H35NO5/c35-31(26-37-23-28-15-7-2-8-16-28)33(39-25-30-19-11-4-12-20-30)32(38-24-29-17-9-3-10-18-29)22-34(36)21-27-13-5-1-6-14-27/h1-20,22,31-33,35H,21,23-26H2/b34-22-/t31-,32?,33?/m1/s1
InChIKeyDRZUWGXLASKRAB-QWXHIRTFSA-N
MW525.65 g/mol
LogP5.52
Rot. Bonds15

About (4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide

(4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide (PubChem CID 134969695) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is (4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide.

Molecular Properties

Compound Name(4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide
PubChem CID134969695
Molecular FormulaC33H35NO5
Molecular Weight525.65 g/mol
Exact Mass525.25
IUPAC Name(4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide
SMILES[O-]/[N+](=C\C(OCc1ccccc1)C(OCc1ccccc1)[C@H](O)COCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C33H35NO5/c35-31(26-37-23-28-15-7-2-8-16-28)33(39-25-30-19-11-4-12-20-30)32(38-24-29-17-9-3-10-18-29)22-34(36)21-27-13-5-1-6-14-27/h1-20,22,31-33,35H,21,23-26H2/b34-22-/t31-,32?,33?/m1/s1
InChIKeyDRZUWGXLASKRAB-QWXHIRTFSA-N
XLogP5.52
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide?
The IUPAC name of (4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide (CID 134969695) is (4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide.
What is the SMILES notation for (4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide?
The canonical SMILES for (4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide is [O-]/[N+](=C\C(OCc1ccccc1)C(OCc1ccccc1)[C@H](O)COCc1ccccc1)Cc1ccccc1.
What is the InChIKey of (4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide?
The InChIKey is DRZUWGXLASKRAB-QWXHIRTFSA-N. The full InChI is InChI=1S/C33H35NO5/c35-31(26-37-23-28-15-7-2-8-16-28)33(39-25-30-19-11-4-12-20-30)32(38-24-29-17-9-3-10-18-29)22-34(36)21-27-13-5-1-6-14-27/h1-20,22,31-33,35H,21,23-26H2/b34-22-/t31-,32?,33?/m1/s1.
What are the key properties of (4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide?
(4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide has a molecular weight of 525.65 g/mol, XLogP of 5.52, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-benzyl-4-hydroxy-2,3,5-tris(phenylmethoxy)pentan-1-imine oxide is sourced from PubChem (CID 134969695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).