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

C34H35NO5 — CID 15344365

IUPAC(2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium
SMILES[O-][N+]1=C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C34H35NO5/c36-35-21-32(38-23-28-15-7-2-8-16-28)34(40-25-30-19-11-4-12-20-30)33(39-24-29-17-9-3-10-18-29)31(35)26-37-22-27-13-5-1-6-14-27/h1-21,31-34H,22-26H2/t31-,32+,33-,34-/m1/s1
InChIKeyVRDRLLPCCODUKY-KMKAFXEASA-N
MW537.66 g/mol
LogP5.92
Rot. Bonds13

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

(2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium (PubChem CID 15344365) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is (2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name(2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium
PubChem CID15344365
Molecular FormulaC34H35NO5
Molecular Weight537.66 g/mol
Exact Mass537.25
IUPAC Name(2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium
SMILES[O-][N+]1=C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1
InChIInChI=1S/C34H35NO5/c36-35-21-32(38-23-28-15-7-2-8-16-28)34(40-25-30-19-11-4-12-20-30)33(39-24-29-17-9-3-10-18-29)31(35)26-37-22-27-13-5-1-6-14-27/h1-21,31-34H,22-26H2/t31-,32+,33-,34-/m1/s1
InChIKeyVRDRLLPCCODUKY-KMKAFXEASA-N
XLogP5.92
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium?
The IUPAC name of (2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium (CID 15344365) is (2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium.
What is the SMILES notation for (2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium?
The canonical SMILES for (2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium is [O-][N+]1=C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1COCc1ccccc1.
What is the InChIKey of (2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium?
The InChIKey is VRDRLLPCCODUKY-KMKAFXEASA-N. The full InChI is InChI=1S/C34H35NO5/c36-35-21-32(38-23-28-15-7-2-8-16-28)34(40-25-30-19-11-4-12-20-30)33(39-24-29-17-9-3-10-18-29)31(35)26-37-22-27-13-5-1-6-14-27/h1-21,31-34H,22-26H2/t31-,32+,33-,34-/m1/s1.
What are the key properties of (2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium?
(2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium has a molecular weight of 537.66 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-1-oxido-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridin-1-ium is sourced from PubChem (CID 15344365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).