[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium

C28H37N2O3+ — CID 74385443

IUPAC[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium
SMILESCc1ccc(OCC[N+](C)(C)Cc2cnc(C(O)(c3ccccc3)C3CCCCC3)o2)cc1
InChIInChI=1S/C28H37N2O3/c1-22-14-16-25(17-15-22)32-19-18-30(2,3)21-26-20-29-27(33-26)28(31,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4,6-7,10-11,14-17,20,24,31H,5,8-9,12-13,18-19,21H2,1-3H3/q+1
InChIKeySLZMSSIELDLLAI-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.45
Rot. Bonds9

About [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium

[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium (PubChem CID 74385443) has the molecular formula C28H37N2O3+ and a molecular weight of 449.62 g/mol. Its IUPAC name is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium.

Molecular Properties

Compound Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium
PubChem CID74385443
Molecular FormulaC28H37N2O3+
Molecular Weight449.62 g/mol
Exact Mass449.28
IUPAC Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium
SMILESCc1ccc(OCC[N+](C)(C)Cc2cnc(C(O)(c3ccccc3)C3CCCCC3)o2)cc1
InChIInChI=1S/C28H37N2O3/c1-22-14-16-25(17-15-22)32-19-18-30(2,3)21-26-20-29-27(33-26)28(31,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4,6-7,10-11,14-17,20,24,31H,5,8-9,12-13,18-19,21H2,1-3H3/q+1
InChIKeySLZMSSIELDLLAI-UHFFFAOYSA-N
XLogP5.45
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium chloride
CID 25003499
2-(4-chlorophenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium bromide
CID 25005584
[2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide
CID 159912607
2-(4-carbamoylphenoxy)ethyl-[[2-(cyclopentyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl]-dimethylazanium
CID 25003870
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride
CID 25002783
[2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide
CID 25006690
[2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium
CID 25002432
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium
CID 59317021
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide
CID 87449883
bis([2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium);naphthalene-1,5-disulfonate
CID 24875343
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide
CID 87209278
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium
CID 87721579

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium?
The IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium (CID 74385443) is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium.
What is the SMILES notation for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium?
The canonical SMILES for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium is Cc1ccc(OCC[N+](C)(C)Cc2cnc(C(O)(c3ccccc3)C3CCCCC3)o2)cc1.
What is the InChIKey of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium?
The InChIKey is SLZMSSIELDLLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N2O3/c1-22-14-16-25(17-15-22)32-19-18-30(2,3)21-26-20-29-27(33-26)28(31,23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4,6-7,10-11,14-17,20,24,31H,5,8-9,12-13,18-19,21H2,1-3H3/q+1.
What are the key properties of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium?
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium has a molecular weight of 449.62 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium is sourced from PubChem (CID 74385443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).