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

C18H20BrNOSe — CID 134883633

IUPAC(2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide
SMILESCC/C=[N+]1\OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.[Br-]
InChIInChI=1S/C18H20NOSe.BrH/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;1H/q+1;/p-1/b19-13-;/t17-,18+;/m1./s1
InChIKeyQNOIOSLZIDZABC-MFKGBKNLSA-M
MW425.23 g/mol
LogP-0.01
Rot. Bonds4

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

(2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide (PubChem CID 134883633) has the molecular formula C18H20BrNOSe and a molecular weight of 425.23 g/mol. Its IUPAC name is (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide.

Molecular Properties

Compound Name(2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide
PubChem CID134883633
Molecular FormulaC18H20BrNOSe
Molecular Weight425.23 g/mol
Exact Mass424.99
IUPAC Name(2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide
SMILESCC/C=[N+]1\OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.[Br-]
InChIInChI=1S/C18H20NOSe.BrH/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;1H/q+1;/p-1/b19-13-;/t17-,18+;/m1./s1
InChIKeyQNOIOSLZIDZABC-MFKGBKNLSA-M
XLogP-0.01
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.23
LogP ≤ 5-0.01
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
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)-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 (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide?
The IUPAC name of (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide (CID 134883633) is (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide.
What is the SMILES notation for (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide?
The canonical SMILES for (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide is CC/C=[N+]1\OC[C@@H]([Se]c2ccccc2)[C@@H]1c1ccccc1.[Br-].
What is the InChIKey of (2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide?
The InChIKey is QNOIOSLZIDZABC-MFKGBKNLSA-M. The full InChI is InChI=1S/C18H20NOSe.BrH/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;1H/q+1;/p-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 bromide?
(2Z,3S,4S)-3-phenyl-4-phenylselanyl-2-propylidene-1,2-oxazolidin-2-ium bromide has a molecular weight of 425.23 g/mol, XLogP of -0.01, 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 bromide is sourced from PubChem (CID 134883633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).