N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide

C42H43NO6 — CID 3646266

IUPACN-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide
SMILES[O-][N+](=CC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H43NO6/c44-43(26-33-16-6-1-7-17-33)27-38-40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(47-30-36-22-12-4-13-23-36)39(49-38)32-45-28-34-18-8-2-9-19-34/h1-25,27,38-42H,26,28-32H2
InChIKeyNWZTVCGFGSYLCZ-UHFFFAOYSA-N
MW657.81 g/mol
LogP7.51
Rot. Bonds16

About N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide

N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide (PubChem CID 3646266) has the molecular formula C42H43NO6 and a molecular weight of 657.81 g/mol. Its IUPAC name is N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide
PubChem CID3646266
Molecular FormulaC42H43NO6
Molecular Weight657.81 g/mol
Exact Mass657.31
IUPAC NameN-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide
SMILES[O-][N+](=CC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C42H43NO6/c44-43(26-33-16-6-1-7-17-33)27-38-40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(47-30-36-22-12-4-13-23-36)39(49-38)32-45-28-34-18-8-2-9-19-34/h1-25,27,38-42H,26,28-32H2
InChIKeyNWZTVCGFGSYLCZ-UHFFFAOYSA-N
XLogP7.51
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.81
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide (CID 3646266) is N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide is [O-][N+](=CC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide?
The InChIKey is NWZTVCGFGSYLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43NO6/c44-43(26-33-16-6-1-7-17-33)27-38-40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(47-30-36-22-12-4-13-23-36)39(49-38)32-45-28-34-18-8-2-9-19-34/h1-25,27,38-42H,26,28-32H2.
What are the key properties of N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide?
N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide has a molecular weight of 657.81 g/mol, XLogP of 7.51, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanimine oxide is sourced from PubChem (CID 3646266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).