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

C18H20NOSe+ — CID 134883634

IUPAC(2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium
SMILESCC/C=[N+]1\OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H20NOSe/c1-2-13-19-18(15-9-5-3-6-10-15)17(14-20-19)21-16-11-7-4-8-12-16/h3-13,17-18H,2,14H2,1H3/q+1/b19-13-/t17-,18+/m1/s1
InChIKeyVDKPXUZIGJXBJR-FHMALFGCSA-N
MW345.32 g/mol
LogP2.98
Rot. Bonds4

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

(2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium (PubChem CID 134883634) has the molecular formula C18H20NOSe+ and a molecular weight of 345.32 g/mol. Its IUPAC name is (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium.

Molecular Properties

Compound Name(2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium
PubChem CID134883634
Molecular FormulaC18H20NOSe+
Molecular Weight345.32 g/mol
Exact Mass346.07
IUPAC Name(2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium
SMILESCC/C=[N+]1\OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1
InChIInChI=1S/C18H20NOSe/c1-2-13-19-18(15-9-5-3-6-10-15)17(14-20-19)21-16-11-7-4-8-12-16/h3-13,17-18H,2,14H2,1H3/q+1/b19-13-/t17-,18+/m1/s1
InChIKeyVDKPXUZIGJXBJR-FHMALFGCSA-N
XLogP2.98
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.98
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
N-(2-methoxy-1-phenylethyl)-1-phenylmethanimine oxide
CID 14642518
(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
(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

Frequently Asked Questions

What is the IUPAC name of (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium?
The IUPAC name of (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium (CID 134883634) is (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium.
What is the SMILES notation for (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium?
The canonical SMILES for (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium is CC/C=[N+]1\OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium?
The InChIKey is VDKPXUZIGJXBJR-FHMALFGCSA-N. The full InChI is InChI=1S/C18H20NOSe/c1-2-13-19-18(15-9-5-3-6-10-15)17(14-20-19)21-16-11-7-4-8-12-16/h3-13,17-18H,2,14H2,1H3/q+1/b19-13-/t17-,18+/m1/s1.
What are the key properties of (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium?
(2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium has a molecular weight of 345.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium is sourced from PubChem (CID 134883634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).