(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide

C23H22BrNOSe — CID 134883775

IUPAC(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
SMILESCc1ccc(/C=[N+]2\OC[C@@H]([Se]c3ccccc3)[C@@H]2c2ccccc2)cc1.[Br-]
InChIInChI=1S/C23H22NOSe.BrH/c1-18-12-14-19(15-13-18)16-24-23(20-8-4-2-5-9-20)22(17-25-24)26-21-10-6-3-7-11-21;/h2-16,22-23H,17H2,1H3;1H/q+1;/p-1/b24-16-;/t22-,23+;/m1./s1
InChIKeyXWCYVZWUXWGXAC-GFTGTHGYSA-M
MW487.30 g/mol
LogP0.94
Rot. Bonds4

About (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide

(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide (PubChem CID 134883775) has the molecular formula C23H22BrNOSe and a molecular weight of 487.30 g/mol. Its IUPAC name is (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide.

Molecular Properties

Compound Name(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
PubChem CID134883775
Molecular FormulaC23H22BrNOSe
Molecular Weight487.30 g/mol
Exact Mass487.00
IUPAC Name(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
SMILESCc1ccc(/C=[N+]2\OC[C@@H]([Se]c3ccccc3)[C@@H]2c2ccccc2)cc1.[Br-]
InChIInChI=1S/C23H22NOSe.BrH/c1-18-12-14-19(15-13-18)16-24-23(20-8-4-2-5-9-20)22(17-25-24)26-21-10-6-3-7-11-21;/h2-16,22-23H,17H2,1H3;1H/q+1;/p-1/b24-16-;/t22-,23+;/m1./s1
InChIKeyXWCYVZWUXWGXAC-GFTGTHGYSA-M
XLogP0.94
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 50.94
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'}

Analyze (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide with MolForge

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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-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
CID 134883681
(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
(3S,4S)-2-[1-(4-methylphenyl)but-3-enyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 134985451
1-phenyl-N-(1-phenyl-2-phenylselanylpropyl)methanimine oxide
CID 139265450
3-[(4-Methylphenyl)methylideneamino]-3-phenylpropan-1-ol
CID 101452227
(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-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
The IUPAC name of (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide (CID 134883775) is (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide.
What is the SMILES notation for (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
The canonical SMILES for (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide is Cc1ccc(/C=[N+]2\OC[C@@H]([Se]c3ccccc3)[C@@H]2c2ccccc2)cc1.[Br-].
What is the InChIKey of (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
The InChIKey is XWCYVZWUXWGXAC-GFTGTHGYSA-M. The full InChI is InChI=1S/C23H22NOSe.BrH/c1-18-12-14-19(15-13-18)16-24-23(20-8-4-2-5-9-20)22(17-25-24)26-21-10-6-3-7-11-21;/h2-16,22-23H,17H2,1H3;1H/q+1;/p-1/b24-16-;/t22-,23+;/m1./s1.
What are the key properties of (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide has a molecular weight of 487.30 g/mol, XLogP of 0.94, 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-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide is sourced from PubChem (CID 134883775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).