1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium

C26H27NO4 — CID 134851718

IUPAC1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
SMILES[O-][N+]1=C(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1
InChIInChI=1S/C26H27NO4/c28-27-16-25(30-18-22-12-6-2-7-13-22)26(31-19-23-14-8-3-9-15-23)24(27)20-29-17-21-10-4-1-5-11-21/h1-15,25-26H,16-20H2
InChIKeyVNKLRVBHEVTQRM-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.34
Rot. Bonds10

About 1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium

1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 134851718) has the molecular formula C26H27NO4 and a molecular weight of 417.50 g/mol. Its IUPAC name is 1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID134851718
Molecular FormulaC26H27NO4
Molecular Weight417.50 g/mol
Exact Mass417.19
IUPAC Name1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
SMILES[O-][N+]1=C(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1
InChIInChI=1S/C26H27NO4/c28-27-16-25(30-18-22-12-6-2-7-13-22)26(31-19-23-14-8-3-9-15-23)24(27)20-29-17-21-10-4-1-5-11-21/h1-15,25-26H,16-20H2
InChIKeyVNKLRVBHEVTQRM-UHFFFAOYSA-N
XLogP4.34
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
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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Related Compounds

(2r,3r,4r)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 11350584
(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
CID 46188976
3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrole
CID 69407146
(2r,3s,4s)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 90180939
(3S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2,3,4,5-tetrahydropyridine
CID 101178041
(2S,3R,4S)-1-hydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 135014117
(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
(2R,3R,4S)-1-oxido-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 10938638
(2R,3R,4R)-4-(methoxymethoxy)-1-oxido-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium
CID 11462881
(2s,3r,4r)-3,4-Bis(benzyloxy)-2-(benzyloxymethyl)-3,4-dihydro-2h-pyrrole 1-oxide
CID 11618571

Frequently Asked Questions

What is the IUPAC name of 1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium (CID 134851718) is 1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium is [O-][N+]1=C(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1.
What is the InChIKey of 1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is VNKLRVBHEVTQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c28-27-16-25(30-18-22-12-6-2-7-13-22)26(31-19-23-14-8-3-9-15-23)24(27)20-29-17-21-10-4-1-5-11-21/h1-15,25-26H,16-20H2.
What are the key properties of 1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium?
1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 417.50 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 134851718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).