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

C18H24NO+ — CID 10409825

IUPAC(4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium
SMILESCC(C)[C@H]1COC([C@@]2(C)C=CCc3ccccc32)=[N+]1C
InChIInChI=1S/C18H24NO/c1-13(2)16-12-20-17(19(16)4)18(3)11-7-9-14-8-5-6-10-15(14)18/h5-8,10-11,13,16H,9,12H2,1-4H3/q+1/t16-,18+/m1/s1
InChIKeyFZNPZDCRAQWBGX-AEFFLSMTSA-N
MW270.40 g/mol
LogP3.15
Rot. Bonds2

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

(4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium (PubChem CID 10409825) has the molecular formula C18H24NO+ and a molecular weight of 270.40 g/mol. Its IUPAC name is (4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium.

Molecular Properties

Compound Name(4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium
PubChem CID10409825
Molecular FormulaC18H24NO+
Molecular Weight270.40 g/mol
Exact Mass270.19
IUPAC Name(4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium
SMILESCC(C)[C@H]1COC([C@@]2(C)C=CCc3ccccc32)=[N+]1C
InChIInChI=1S/C18H24NO/c1-13(2)16-12-20-17(19(16)4)18(3)11-7-9-14-8-5-6-10-15(14)18/h5-8,10-11,13,16H,9,12H2,1-4H3/q+1/t16-,18+/m1/s1
InChIKeyFZNPZDCRAQWBGX-AEFFLSMTSA-N
XLogP3.15
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.15
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-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium?
The IUPAC name of (4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium (CID 10409825) is (4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium.
What is the SMILES notation for (4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium?
The canonical SMILES for (4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium is CC(C)[C@H]1COC([C@@]2(C)C=CCc3ccccc32)=[N+]1C.
What is the InChIKey of (4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium?
The InChIKey is FZNPZDCRAQWBGX-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H24NO/c1-13(2)16-12-20-17(19(16)4)18(3)11-7-9-14-8-5-6-10-15(14)18/h5-8,10-11,13,16H,9,12H2,1-4H3/q+1/t16-,18+/m1/s1.
What are the key properties of (4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium?
(4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium has a molecular weight of 270.40 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-2-[(1S)-1-methyl-4H-naphthalen-1-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazol-3-ium is sourced from PubChem (CID 10409825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).