5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium

C79H96N5O5+5 — CID 157060944

IUPAC5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium
SMILES[2H]C([2H])([2H])c1oc(-c2ccccc2)c(C)[n+]1-c1ccccc1C.[2H]C([2H])([2H])c1oc(C)c(C)[n+]1-c1ccccc1C.[2H]C([2H])([2H])c1oc(C)c(C)[n+]1-c1ccccc1C.[2H]C([2H])([2H])c1oc(C2CCCC2)c(C)[n+]1-c1ccccc1C.[2H]C([2H])([2H])c1oc(C2CCCCC2)c(C)[n+]1-c1ccccc1C
InChIInChI=1S/C18H24NO.C18H18NO.C17H22NO.2C13H16NO/c2*1-13-9-7-8-12-17(13)19-14(2)18(20-15(19)3)16-10-5-4-6-11-16;1-12-8-4-7-11-16(12)18-13(2)17(19-14(18)3)15-9-5-6-10-15;2*1-9-7-5-6-8-13(9)14-10(2)11(3)15-12(14)4/h7-9,12,16H,4-6,10-11H2,1-3H3;4-12H,1-3H3;4,7-8,11,15H,5-6,9-10H2,1-3H3;2*5-8H,1-4H3/q5*+1/i3*3D3;2*4D3
InChIKeyFDOGSCUMCFDLNP-UNKGNXCOSA-N
MW1210.76 g/mol
LogP18.40
Rot. Bonds13

About 5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium

5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium (PubChem CID 157060944) has the molecular formula C79H96N5O5+5 and a molecular weight of 1210.76 g/mol. Its IUPAC name is 5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium.

Molecular Properties

Compound Name5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium
PubChem CID157060944
Molecular FormulaC79H96N5O5+5
Molecular Weight1210.76 g/mol
Exact Mass1209.83
IUPAC Name5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium
SMILES[2H]C([2H])([2H])c1oc(-c2ccccc2)c(C)[n+]1-c1ccccc1C.[2H]C([2H])([2H])c1oc(C)c(C)[n+]1-c1ccccc1C.[2H]C([2H])([2H])c1oc(C)c(C)[n+]1-c1ccccc1C.[2H]C([2H])([2H])c1oc(C2CCCC2)c(C)[n+]1-c1ccccc1C.[2H]C([2H])([2H])c1oc(C2CCCCC2)c(C)[n+]1-c1ccccc1C
InChIInChI=1S/C18H24NO.C18H18NO.C17H22NO.2C13H16NO/c2*1-13-9-7-8-12-17(13)19-14(2)18(20-15(19)3)16-10-5-4-6-11-16;1-12-8-4-7-11-16(12)18-13(2)17(19-14(18)3)15-9-5-6-10-15;2*1-9-7-5-6-8-13(9)14-10(2)11(3)15-12(14)4/h7-9,12,16H,4-6,10-11H2,1-3H3;4-12H,1-3H3;4,7-8,11,15H,5-6,9-10H2,1-3H3;2*5-8H,1-4H3/q5*+1/i3*3D3;2*4D3
InChIKeyFDOGSCUMCFDLNP-UNKGNXCOSA-N
XLogP18.40
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001210.76
LogP ≤ 518.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium with MolForge

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Related Compounds

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CID 139185382
4-(1,5-Diphenylpyrrol-2-yl)-5-[4-[4-(1,5-diphenylpyrrol-2-yl)-2-phenyl-1,3-oxazol-5-yl]phenyl]-2-phenyl-1,3-oxazole
CID 164667881
4-(1-Methyl-5-phenylpyrrol-2-yl)-2-[4-[4-(1-methyl-5-phenylpyrrol-2-yl)-5-phenyl-1,3-oxazol-2-yl]phenyl]-5-phenyl-1,3-oxazole
CID 164667882
2-[4-[3,5,7-Tris[4-(1,3-benzoxazol-2-yl)phenyl]-1-adamantyl]phenyl]-1,3-benzoxazole
CID 19968810
2-[4-[Tris[4-(1,3-benzoxazol-2-yl)phenyl]methyl]phenyl]-1,3-benzoxazole
CID 23576783
2-[3-[6-[3-(1,3-Benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 56646663
2-[4-(4-Carbazol-9-ylphenyl)benzene-6-id-1-yl]-1,3-benzoxazole;iridium(3+);bis(2-phenyl-1,3-benzoxazole)
CID 58435167
copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-3-methylbutyl]-1,3-benzoxazole)
CID 58672116
copper bis(2-[(E)-1,3-benzoxazol-3-id-2-ylidene(cyclopentyl)methyl]-1,3-benzoxazole)
CID 58672144
copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-methylbutyl]-1,3-benzoxazole)
CID 58672151
copper bis(2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)hexyl]-1,3-benzoxazole)
CID 58672154
copper;2-[(Z)-1,3-benzoxazol-3-id-2-ylidene(phenoxy)methyl]-1,3-benzoxazole;2-[(1E)-1-(1,3-benzoxazol-3-id-2-ylidene)-2-phenylethyl]-1,3-benzoxazole
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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium?
The IUPAC name of 5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium (CID 157060944) is 5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium.
What is the SMILES notation for 5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium?
The canonical SMILES for 5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium is [2H]C([2H])([2H])c1oc(-c2ccccc2)c(C)[n+]1-c1ccccc1C.[2H]C([2H])([2H])c1oc(C)c(C)[n+]1-c1ccccc1C.[2H]C([2H])([2H])c1oc(C)c(C)[n+]1-c1ccccc1C.[2H]C([2H])([2H])c1oc(C2CCCC2)c(C)[n+]1-c1ccccc1C.[2H]C([2H])([2H])c1oc(C2CCCCC2)c(C)[n+]1-c1ccccc1C.
What is the InChIKey of 5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium?
The InChIKey is FDOGSCUMCFDLNP-UNKGNXCOSA-N. The full InChI is InChI=1S/C18H24NO.C18H18NO.C17H22NO.2C13H16NO/c2*1-13-9-7-8-12-17(13)19-14(2)18(20-15(19)3)16-10-5-4-6-11-16;1-12-8-4-7-11-16(12)18-13(2)17(19-14(18)3)15-9-5-6-10-15;2*1-9-7-5-6-8-13(9)14-10(2)11(3)15-12(14)4/h7-9,12,16H,4-6,10-11H2,1-3H3;4-12H,1-3H3;4,7-8,11,15H,5-6,9-10H2,1-3H3;2*5-8H,1-4H3/q5*+1/i3*3D3;2*4D3.
What are the key properties of 5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium?
5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium has a molecular weight of 1210.76 g/mol, XLogP of 18.40, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;5-cyclopentyl-4-methyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium;bis(4,5-dimethyl-3-(2-methylphenyl)-2-(trideuteriomethyl)-1,3-oxazol-3-ium);4-methyl-3-(2-methylphenyl)-5-phenyl-2-(trideuteriomethyl)-1,3-oxazol-3-ium is sourced from PubChem (CID 157060944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).