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

C22H19BrClNOSe — CID 134883777

IUPAC(2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
SMILESClc1ccc(/C=[N+]2\OC[C@@H]([Se]c3ccccc3)[C@@H]2c2ccccc2)cc1.[Br-]
InChIInChI=1S/C22H19ClNOSe.BrH/c23-19-13-11-17(12-14-19)15-24-22(18-7-3-1-4-8-18)21(16-25-24)26-20-9-5-2-6-10-20;/h1-15,21-22H,16H2;1H/q+1;/p-1/b24-15-;/t21-,22+;/m1./s1
InChIKeyAMVMIJZYJKFICT-YTGQSSEASA-M
MW507.72 g/mol
LogP1.28
Rot. Bonds4

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

(2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide (PubChem CID 134883777) has the molecular formula C22H19BrClNOSe and a molecular weight of 507.72 g/mol. Its IUPAC name is (2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide.

Molecular Properties

Compound Name(2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
PubChem CID134883777
Molecular FormulaC22H19BrClNOSe
Molecular Weight507.72 g/mol
Exact Mass506.95
IUPAC Name(2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
SMILESClc1ccc(/C=[N+]2\OC[C@@H]([Se]c3ccccc3)[C@@H]2c2ccccc2)cc1.[Br-]
InChIInChI=1S/C22H19ClNOSe.BrH/c23-19-13-11-17(12-14-19)15-24-22(18-7-3-1-4-8-18)21(16-25-24)26-20-9-5-2-6-10-20;/h1-15,21-22H,16H2;1H/q+1;/p-1/b24-15-;/t21-,22+;/m1./s1
InChIKeyAMVMIJZYJKFICT-YTGQSSEASA-M
XLogP1.28
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.72
LogP ≤ 51.28
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-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide with MolForge

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Related Compounds

(3S,4S)-2-[1-(4-chlorophenyl)ethyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 11751110
(2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
CID 134883681
(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
CID 134883775
(3S,4S)-2-[1-(4-chlorophenyl)propyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 134983816
(3S,4S)-2-[(4-chlorophenyl)methyl]-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 11224124
(E)-1-[5-(4-chlorophenyl)-2-phenyl-2H-imidazol-4-yl]-N-phenylmethoxymethanimine
CID 71492823
3-[(4-Chlorophenyl)methylideneamino]-3-phenylpropan-1-ol
CID 101452228
(2Z,3S,4S)-2-benzylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium
CID 134883682
(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium
CID 134883776
(2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium
CID 134883778
N-benzhydryl-1-(4-chlorophenyl)methanimine oxide
CID 177549257

Frequently Asked Questions

What is the IUPAC name of (2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
The IUPAC name of (2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide (CID 134883777) is (2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide.
What is the SMILES notation for (2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
The canonical SMILES for (2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide is Clc1ccc(/C=[N+]2\OC[C@@H]([Se]c3ccccc3)[C@@H]2c2ccccc2)cc1.[Br-].
What is the InChIKey of (2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
The InChIKey is AMVMIJZYJKFICT-YTGQSSEASA-M. The full InChI is InChI=1S/C22H19ClNOSe.BrH/c23-19-13-11-17(12-14-19)15-24-22(18-7-3-1-4-8-18)21(16-25-24)26-20-9-5-2-6-10-20;/h1-15,21-22H,16H2;1H/q+1;/p-1/b24-15-;/t21-,22+;/m1./s1.
What are the key properties of (2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
(2Z,3S,4S)-2-[(4-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide has a molecular weight of 507.72 g/mol, XLogP of 1.28, 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-chlorophenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide is sourced from PubChem (CID 134883777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).