[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium

C28H37N2O2+ — CID 59317021

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

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium (PubChem CID 59317021) has the molecular formula C28H37N2O2+ and a molecular weight of 433.62 g/mol. Its IUPAC name is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium.

Molecular Properties

• Compound Name: [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium
• PubChem CID: 59317021
• Molecular Formula: C28H37N2O2+
• Molecular Weight: 433.62 g/mol
• Exact Mass: 433.28
• IUPAC Name: [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium
• SMILES: C[N+](C)(CCCc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1
• InChI: InChI=1S/C28H37N2O2/c1-30(2,20-12-15-23-13-6-3-7-14-23)22-26-21-29-27(32-26)28(31,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-4,6-9,13-14,16-17,21,25,31H,5,10-12,15,18-20,22H2,1-2H3/q+1/t28-/m0/s1
• InChIKey: FBWJNADVRSMUAC-NDEPHWFRSA-N
• XLogP: 5.70
• TPSA: 46.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.62
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium?

The IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium (CID 59317021) is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium.

What is the SMILES notation for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium?

The canonical SMILES for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium is C[N+](C)(CCCc1ccccc1)Cc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1.

What is the InChIKey of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium?

The InChIKey is FBWJNADVRSMUAC-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H37N2O2/c1-30(2,20-12-15-23-13-6-3-7-14-23)22-26-21-29-27(32-26)28(31,24-16-8-4-9-17-24)25-18-10-5-11-19-25/h3-4,6-9,13-14,16-17,21,25,31H,5,10-12,15,18-20,22H2,1-2H3/q+1/t28-/m0/s1.

What are the key properties of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium?

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenylpropyl)azanium has a molecular weight of 433.62 g/mol, XLogP of 5.70, 9 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-(3-phenylpropyl)azanium is sourced from PubChem (CID 59317021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).