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

C27H29NO4 — CID 15431237

IUPAC(2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
SMILESC[C@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C=[N+]1[O-]
InChIInChI=1S/C27H29NO4/c1-21-26(31-19-23-13-7-3-8-14-23)27(32-20-24-15-9-4-10-16-24)25(17-28(21)29)30-18-22-11-5-2-6-12-22/h2-17,21,25-27H,18-20H2,1H3/t21-,25+,26+,27-/m0/s1
InChIKeyHKDXUGYTRUPQNP-XVZMSMGLSA-N
MW431.53 g/mol
LogP4.73
Rot. Bonds9

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

(2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium (PubChem CID 15431237) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
PubChem CID15431237
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name(2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium
SMILESC[C@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C=[N+]1[O-]
InChIInChI=1S/C27H29NO4/c1-21-26(31-19-23-13-7-3-8-14-23)27(32-20-24-15-9-4-10-16-24)25(17-28(21)29)30-18-22-11-5-2-6-12-22/h2-17,21,25-27H,18-20H2,1H3/t21-,25+,26+,27-/m0/s1
InChIKeyHKDXUGYTRUPQNP-XVZMSMGLSA-N
XLogP4.73
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.73
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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Related Compounds

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(3S,4S)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
CID 11208717
(2s,3s,4s)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
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CID 69407146
(2r,3s,4s)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
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(3R,4R)-1-oxido-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyrrol-1-ium
CID 135019297
(2R,3S,4R)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 139258429
(2S)-N-[(1S)-1-phenylethyl]-2,3-bis(phenylmethoxy)propan-1-imine
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium?
The IUPAC name of (2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium (CID 15431237) is (2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium.
What is the SMILES notation for (2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium?
The canonical SMILES for (2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium is C[C@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)C=[N+]1[O-].
What is the InChIKey of (2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium?
The InChIKey is HKDXUGYTRUPQNP-XVZMSMGLSA-N. The full InChI is InChI=1S/C27H29NO4/c1-21-26(31-19-23-13-7-3-8-14-23)27(32-20-24-15-9-4-10-16-24)25(17-28(21)29)30-18-22-11-5-2-6-12-22/h2-17,21,25-27H,18-20H2,1H3/t21-,25+,26+,27-/m0/s1.
What are the key properties of (2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium?
(2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium has a molecular weight of 431.53 g/mol, XLogP of 4.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-methyl-1-oxido-3,4,5-tris(phenylmethoxy)-2,3,4,5-tetrahydropyridin-1-ium is sourced from PubChem (CID 15431237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).