(2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide

C22H20BrNOSe — CID 134883681

IUPAC(2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
SMILESC(\c1ccccc1)=[N+]1\OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.[Br-]
InChIInChI=1S/C22H20NOSe.BrH/c1-4-10-18(11-5-1)16-23-22(19-12-6-2-7-13-19)21(17-24-23)25-20-14-8-3-9-15-20;/h1-16,21-22H,17H2;1H/q+1;/p-1/b23-16-;/t21-,22+;/m1./s1
InChIKeyITEDKIGUUCQLEJ-CRAYHSKCSA-M
MW473.27 g/mol
LogP0.63
Rot. Bonds4

About (2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide

(2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide (PubChem CID 134883681) has the molecular formula C22H20BrNOSe and a molecular weight of 473.27 g/mol. Its IUPAC name is (2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide.

Molecular Properties

Compound Name(2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
PubChem CID134883681
Molecular FormulaC22H20BrNOSe
Molecular Weight473.27 g/mol
Exact Mass472.99
IUPAC Name(2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
SMILESC(\c1ccccc1)=[N+]1\OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.[Br-]
InChIInChI=1S/C22H20NOSe.BrH/c1-4-10-18(11-5-1)16-23-22(19-12-6-2-7-13-19)21(17-24-23)25-20-14-8-3-9-15-20;/h1-16,21-22H,17H2;1H/q+1;/p-1/b23-16-;/t21-,22+;/m1./s1
InChIKeyITEDKIGUUCQLEJ-CRAYHSKCSA-M
XLogP0.63
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.27
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-2-benzyl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 11811309
(3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
CID 134883558
(2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide
CID 134883633
(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
CID 134883775
(2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
CID 134883777
(3S,4S)-3-phenyl-2-(1-phenylethyl)-4-phenylselanyl-1,2-oxazolidine
CID 134984307
(3S,4S)-3-phenyl-2-(1-phenylpropyl)-4-phenylselanyl-1,2-oxazolidine
CID 134984686
1-phenyl-N-(1-phenyl-2-phenylselanylethyl)methanimine oxide
CID 139265449
1-phenyl-N-(1-phenyl-2-phenylselanylpropyl)methanimine oxide
CID 139265450
N-[(E)-1,3-diphenylprop-2-enyl]-1-phenylmethanimine oxide
CID 11358902
(3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium
CID 134883559
(2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium
CID 134883634

Frequently Asked Questions

What is the IUPAC name of (2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
The IUPAC name of (2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide (CID 134883681) is (2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide.
What is the SMILES notation for (2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
The canonical SMILES for (2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide is C(\c1ccccc1)=[N+]1\OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.[Br-].
What is the InChIKey of (2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
The InChIKey is ITEDKIGUUCQLEJ-CRAYHSKCSA-M. The full InChI is InChI=1S/C22H20NOSe.BrH/c1-4-10-18(11-5-1)16-23-22(19-12-6-2-7-13-19)21(17-24-23)25-20-14-8-3-9-15-20;/h1-16,21-22H,17H2;1H/q+1;/p-1/b23-16-;/t21-,22+;/m1./s1.
What are the key properties of (2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
(2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide has a molecular weight of 473.27 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide is sourced from PubChem (CID 134883681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).