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

C29H37N2O4+ — CID 87721579

IUPAC[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium
SMILESC[N+](C)(CC(=O)OCCc1ccccc1)Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C29H37N2O4/c1-31(2,22-27(32)34-19-18-23-12-6-3-7-13-23)21-26-20-30-28(35-26)29(33,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-4,6-9,12-15,20,25,33H,5,10-11,16-19,21-22H2,1-2H3/q+1
InChIKeyATLXOMPMHXAQLD-UHFFFAOYSA-N
MW477.63 g/mol
LogP4.85
Rot. Bonds10

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

[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium (PubChem CID 87721579) has the molecular formula C29H37N2O4+ and a molecular weight of 477.63 g/mol. Its IUPAC name is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium.

Molecular Properties

Compound Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium
PubChem CID87721579
Molecular FormulaC29H37N2O4+
Molecular Weight477.63 g/mol
Exact Mass477.27
IUPAC Name[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium
SMILESC[N+](C)(CC(=O)OCCc1ccccc1)Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1
InChIInChI=1S/C29H37N2O4/c1-31(2,22-27(32)34-19-18-23-12-6-3-7-13-23)21-26-20-30-28(35-26)29(33,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-4,6-9,12-15,20,25,33H,5,10-11,16-19,21-22H2,1-2H3/q+1
InChIKeyATLXOMPMHXAQLD-UHFFFAOYSA-N
XLogP4.85
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium?
The IUPAC name of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium (CID 87721579) is [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium.
What is the SMILES notation for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium?
The canonical SMILES for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium is C[N+](C)(CC(=O)OCCc1ccccc1)Cc1cnc(C(O)(c2ccccc2)C2CCCCC2)o1.
What is the InChIKey of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium?
The InChIKey is ATLXOMPMHXAQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N2O4/c1-31(2,22-27(32)34-19-18-23-12-6-3-7-13-23)21-26-20-30-28(35-26)29(33,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-4,6-9,12-15,20,25,33H,5,10-11,16-19,21-22H2,1-2H3/q+1.
What are the key properties of [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium?
[2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium has a molecular weight of 477.63 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-oxo-2-(2-phenylethoxy)ethyl]azanium is sourced from PubChem (CID 87721579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).