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

C26H28NO4+ — CID 135014119

IUPAC(3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
SMILESO[N+]1=C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C26H28NO4/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/h1-16,24-26,28H,17-20H2/q+1/t24-,25-,26+/m1/s1
InChIKeyPGUNJMAQOJICJT-CYXNTTPDSA-N
MW418.51 g/mol
LogP4.23
Rot. Bonds9

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

(3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium (PubChem CID 135014119) has the molecular formula C26H28NO4+ and a molecular weight of 418.51 g/mol. Its IUPAC name is (3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name(3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
PubChem CID135014119
Molecular FormulaC26H28NO4+
Molecular Weight418.51 g/mol
Exact Mass418.20
IUPAC Name(3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
SMILESO[N+]1=C[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)C1
InChIInChI=1S/C26H28NO4/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/h1-16,24-26,28H,17-20H2/q+1/t24-,25-,26+/m1/s1
InChIKeyPGUNJMAQOJICJT-CYXNTTPDSA-N
XLogP4.23
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'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-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium?
The IUPAC name of (3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium (CID 135014119) is (3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium.
What is the SMILES notation for (3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium?
The canonical SMILES for (3R,4R,5R)-1-hydroxy-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-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium?
The InChIKey is PGUNJMAQOJICJT-CYXNTTPDSA-N. The full InChI is InChI=1S/C26H28NO4/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/h1-16,24-26,28H,17-20H2/q+1/t24-,25-,26+/m1/s1.
What are the key properties of (3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium?
(3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium has a molecular weight of 418.51 g/mol, XLogP of 4.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium is sourced from PubChem (CID 135014119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).