(3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide

C20H24BrNOSe — CID 134883558

IUPAC(3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
SMILESCCC(CC)=[N+]1OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.[Br-]
InChIInChI=1S/C20H24NOSe.BrH/c1-3-17(4-2)21-20(16-11-7-5-8-12-16)19(15-22-21)23-18-13-9-6-10-14-18;/h5-14,19-20H,3-4,15H2,1-2H3;1H/q+1;/p-1/t19-,20+;/m1./s1
InChIKeyOENAWIQVIKUOEP-FDOHDBATSA-M
MW453.28 g/mol
LogP0.77
Rot. Bonds5

About (3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide

(3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide (PubChem CID 134883558) has the molecular formula C20H24BrNOSe and a molecular weight of 453.28 g/mol. Its IUPAC name is (3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide.

Molecular Properties

Compound Name(3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
PubChem CID134883558
Molecular FormulaC20H24BrNOSe
Molecular Weight453.28 g/mol
Exact Mass453.02
IUPAC Name(3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide
SMILESCCC(CC)=[N+]1OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.[Br-]
InChIInChI=1S/C20H24NOSe.BrH/c1-3-17(4-2)21-20(16-11-7-5-8-12-16)19(15-22-21)23-18-13-9-6-10-14-18;/h5-14,19-20H,3-4,15H2,1-2H3;1H/q+1;/p-1/t19-,20+;/m1./s1
InChIKeyOENAWIQVIKUOEP-FDOHDBATSA-M
XLogP0.77
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.28
LogP ≤ 50.77
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-ethyl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 10903692
(3S)-2-benzyl-3-phenyl-1,2-oxazolidine
CID 11413758
(3S,4S)-3-phenyl-4-phenylselanyl-2-propan-2-yl-1,2-oxazolidine
CID 15758443
(3S,4S)-2-heptan-4-yl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 15758445
(3S,4S)-2-benzyl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 11811309
(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
(3S,4S)-2-(3-methylpentan-3-yl)-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 134983817
(3S,4S)-3-phenyl-2-(1-phenylethyl)-4-phenylselanyl-1,2-oxazolidine
CID 134984307
(3S,4S)-2-butan-2-yl-3-phenyl-4-phenylselanyl-1,2-oxazolidine
CID 134984308
(3S,4S)-3-phenyl-2-(1-phenylpropyl)-4-phenylselanyl-1,2-oxazolidine
CID 134984686

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
The IUPAC name of (3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide (CID 134883558) is (3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide.
What is the SMILES notation for (3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
The canonical SMILES for (3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide is CCC(CC)=[N+]1OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.[Br-].
What is the InChIKey of (3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
The InChIKey is OENAWIQVIKUOEP-FDOHDBATSA-M. The full InChI is InChI=1S/C20H24NOSe.BrH/c1-3-17(4-2)21-20(16-11-7-5-8-12-16)19(15-22-21)23-18-13-9-6-10-14-18;/h5-14,19-20H,3-4,15H2,1-2H3;1H/q+1;/p-1/t19-,20+;/m1./s1.
What are the key properties of (3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide?
(3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide has a molecular weight of 453.28 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-2-pentan-3-ylidene-3-phenyl-4-phenylselanyl-1,2-oxazolidin-2-ium bromide is sourced from PubChem (CID 134883558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).