[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide

C25H37BrN2O2 — CID 87449883

IUPAC[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide
SMILESCC(C)=CCC[N+](C)(C)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.[Br-]
InChIInChI=1S/C25H37N2O2.BrH/c1-20(2)12-11-17-27(3,4)19-23-18-26-24(29-23)25(28,21-13-7-5-8-14-21)22-15-9-6-10-16-22;/h5,7-8,12-14,18,22,28H,6,9-11,15-17,19H2,1-4H3;1H/q+1;/p-1/t25-;/m0./s1
InChIKeyMDZSKYCCIHTBAA-UQIIZPHYSA-M
MW477.49 g/mol
LogP2.43
Rot. Bonds8

About [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide (PubChem CID 87449883) has the molecular formula C25H37BrN2O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide.

Molecular Properties

Compound Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide
PubChem CID87449883
Molecular FormulaC25H37BrN2O2
Molecular Weight477.49 g/mol
Exact Mass476.20
IUPAC Name[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide
SMILESCC(C)=CCC[N+](C)(C)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.[Br-]
InChIInChI=1S/C25H37N2O2.BrH/c1-20(2)12-11-17-27(3,4)19-23-18-26-24(29-23)25(28,21-13-7-5-8-14-21)22-15-9-6-10-16-22;/h5,7-8,12-14,18,22,28H,6,9-11,15-17,19H2,1-4H3;1H/q+1;/p-1/t25-;/m0./s1
InChIKeyMDZSKYCCIHTBAA-UQIIZPHYSA-M
XLogP2.43
TPSA46.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(3-phenylpropyl)azanium
CID 59317021
[2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide
CID 159912607
[2-(cycloheptyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(2-phenylethoxy)ethyl]azanium bromide
CID 25006690
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-(4-methylphenoxy)ethyl]azanium
CID 74385443
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium formate
CID 87449391
[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-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-[2-[(3,4-dichlorophenyl)methoxy]ethyl]-dimethylazanium bromide
CID 87209278
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-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium
CID 25002432
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[4-(methylaminomethyl)phenyl]ethyl]azanium;methanesulfonic acid;hydrochloride
CID 87450472

Frequently Asked Questions

What is the IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide?
The IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide (CID 87449883) is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide.
What is the SMILES notation for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide?
The canonical SMILES for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide is CC(C)=CCC[N+](C)(C)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.[Br-].
What is the InChIKey of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide?
The InChIKey is MDZSKYCCIHTBAA-UQIIZPHYSA-M. The full InChI is InChI=1S/C25H37N2O2.BrH/c1-20(2)12-11-17-27(3,4)19-23-18-26-24(29-23)25(28,21-13-7-5-8-14-21)22-15-9-6-10-16-22;/h5,7-8,12-14,18,22,28H,6,9-11,15-17,19H2,1-4H3;1H/q+1;/p-1/t25-;/m0./s1.
What are the key properties of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide?
[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide has a molecular weight of 477.49 g/mol, XLogP of 2.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(4-methylpent-3-enyl)azanium bromide is sourced from PubChem (CID 87449883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).