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

C23H22NOSe+ — CID 134883776

IUPAC(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium
SMILESCc1ccc(/C=[N+]2\OC[C@@H]([Se]c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H22NOSe/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/q+1/b24-16-/t22-,23+/m1/s1
InChIKeyUBRFOARYNYWAAI-LDSWFEIXSA-N
MW407.40 g/mol
LogP3.93
Rot. Bonds4

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

(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium (PubChem CID 134883776) has the molecular formula C23H22NOSe+ and a molecular weight of 407.40 g/mol. Its IUPAC name is (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium.

Molecular Properties

Compound Name(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium
PubChem CID134883776
Molecular FormulaC23H22NOSe+
Molecular Weight407.40 g/mol
Exact Mass408.09
IUPAC Name(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium
SMILESCc1ccc(/C=[N+]2\OC[C@@H]([Se]c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C23H22NOSe/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/q+1/b24-16-/t22-,23+/m1/s1
InChIKeyUBRFOARYNYWAAI-LDSWFEIXSA-N
XLogP3.93
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.93
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-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
(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-phenylselanylethyl)methanimine oxide
CID 139265449
1-phenyl-N-(1-phenyl-2-phenylselanylpropyl)methanimine oxide
CID 139265450
N-benzhydryl-1-(4-methylphenyl)methanimine oxide
CID 13039811

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?
The IUPAC name of (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium (CID 134883776) is (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium.
What is the SMILES notation for (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium?
The canonical SMILES for (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium is Cc1ccc(/C=[N+]2\OC[C@@H]([Se]c3ccccc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium?
The InChIKey is UBRFOARYNYWAAI-LDSWFEIXSA-N. The full InChI is InChI=1S/C23H22NOSe/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/q+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?
(2Z,3S,4S)-2-[(4-methylphenyl)methylidene]-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium has a molecular weight of 407.40 g/mol, XLogP of 3.93, 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 is sourced from PubChem (CID 134883776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).