(3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium

C26H27NO4 — CID 46180500

IUPAC(3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
SMILES[O-][N+]1=C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C26H27NO4/c28-27-16-24(29-18-21-10-4-1-5-11-21)26(31-20-23-14-8-3-9-15-23)25(17-27)30-19-22-12-6-2-7-13-22/h1-16,24-26H,17-20H2/t24-,25-,26+/m1/s1
InChIKeyAVLNHQMPNAPJIL-CYXNTTPDSA-N
MW417.50 g/mol
LogP4.34
Rot. Bonds9

About (3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium

(3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium (PubChem CID 46180500) has the molecular formula C26H27NO4 and a molecular weight of 417.50 g/mol. Its IUPAC name is (3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name(3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
PubChem CID46180500
Molecular FormulaC26H27NO4
Molecular Weight417.50 g/mol
Exact Mass417.19
IUPAC Name(3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
SMILES[O-][N+]1=C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C26H27NO4/c28-27-16-24(29-18-21-10-4-1-5-11-21)26(31-20-23-14-8-3-9-15-23)25(17-27)30-19-22-12-6-2-7-13-22/h1-16,24-26H,17-20H2/t24-,25-,26+/m1/s1
InChIKeyAVLNHQMPNAPJIL-CYXNTTPDSA-N
XLogP4.34
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium?
The IUPAC name of (3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium (CID 46180500) is (3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium.
What is the SMILES notation for (3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium?
The canonical SMILES for (3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium is [O-][N+]1=C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1.
What is the InChIKey of (3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium?
The InChIKey is AVLNHQMPNAPJIL-CYXNTTPDSA-N. The full InChI is InChI=1S/C26H27NO4/c28-27-16-24(29-18-21-10-4-1-5-11-21)26(31-20-23-14-8-3-9-15-23)25(17-27)30-19-22-12-6-2-7-13-22/h1-16,24-26H,17-20H2/t24-,25-,26+/m1/s1.
What are the key properties of (3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium?
(3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium has a molecular weight of 417.50 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium is sourced from PubChem (CID 46180500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).