(4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium

C20H28NO+ — CID 10478794

IUPAC(4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium
SMILESCCC[C@]1(C2=[N+](C)[C@@H](C(C)C)CO2)C=CCc2ccccc21
InChIInChI=1S/C20H28NO/c1-5-12-20(19-21(4)18(14-22-19)15(2)3)13-8-10-16-9-6-7-11-17(16)20/h6-9,11,13,15,18H,5,10,12,14H2,1-4H3/q+1/t18-,20+/m1/s1
InChIKeyIJRYBNYZCQQPCK-QUCCMNQESA-N
MW298.45 g/mol
LogP3.93
Rot. Bonds4

About (4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium

(4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium (PubChem CID 10478794) has the molecular formula C20H28NO+ and a molecular weight of 298.45 g/mol. Its IUPAC name is (4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium.

Molecular Properties

Compound Name(4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium
PubChem CID10478794
Molecular FormulaC20H28NO+
Molecular Weight298.45 g/mol
Exact Mass298.22
IUPAC Name(4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium
SMILESCCC[C@]1(C2=[N+](C)[C@@H](C(C)C)CO2)C=CCc2ccccc21
InChIInChI=1S/C20H28NO/c1-5-12-20(19-21(4)18(14-22-19)15(2)3)13-8-10-16-9-6-7-11-17(16)20/h6-9,11,13,15,18H,5,10,12,14H2,1-4H3/q+1/t18-,20+/m1/s1
InChIKeyIJRYBNYZCQQPCK-QUCCMNQESA-N
XLogP3.93
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Dihydro-3,3-diphenyl-3H-furan-2-ylidene)dimethylammonium bromide
CID 2723589
Dimethyl (tetrahydro-3,3-diphenyl-2-furylidene) ammonium
CID 2723590
2-(2-methoxy-1-methyl-4-methylene-1-naphthyl)-4,4-dimethyl-5H-oxazole
CID 455266
4,4-dimethyl-2-(1-methyl-4H-naphthalen-1-yl)-5H-oxazole
CID 455267
(4S)-4-tert-butyl-2-[1-(2-iodophenyl)-1-phenylethyl]-4,5-dihydro-1,3-oxazole
CID 11750846
4,4-dimethyl-2-(2-phenylpropan-2-yl)-5H-1,3-oxazole
CID 86092669
(4S)-4-tert-butyl-2-(1,1-diphenylethyl)-4,5-dihydro-1,3-oxazole
CID 11426795
4,4-dimethyl-2-(1-phenylcyclopentyl)-5H-1,3-oxazole
CID 11543264
4,4-dimethyl-2-[1-(2-methylphenyl)cyclopentyl]-5H-1,3-oxazole
CID 11586942
(4S,4'S)-2,2'-(1-Phenylpropane-2,2-diyl)bis(4-isopropyl-4,5-dihydrooxazole)
CID 25265875
4,4-dimethyl-2-(1-phenylcyclohexyl)-5H-1,3-oxazole
CID 86092668
4,4-dimethyl-2-[1-(2-methylphenyl)cyclopropyl]-5H-1,3-oxazole
CID 86092676

Frequently Asked Questions

What is the IUPAC name of (4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium?
The IUPAC name of (4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium (CID 10478794) is (4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium.
What is the SMILES notation for (4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium?
The canonical SMILES for (4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium is CCC[C@]1(C2=[N+](C)[C@@H](C(C)C)CO2)C=CCc2ccccc21.
What is the InChIKey of (4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium?
The InChIKey is IJRYBNYZCQQPCK-QUCCMNQESA-N. The full InChI is InChI=1S/C20H28NO/c1-5-12-20(19-21(4)18(14-22-19)15(2)3)13-8-10-16-9-6-7-11-17(16)20/h6-9,11,13,15,18H,5,10,12,14H2,1-4H3/q+1/t18-,20+/m1/s1.
What are the key properties of (4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium?
(4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium has a molecular weight of 298.45 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 (4S)-3-methyl-4-propan-2-yl-2-[(1S)-1-propyl-4H-naphthalen-1-yl]-4,5-dihydro-1,3-oxazol-3-ium is sourced from PubChem (CID 10478794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).