[2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide

C27H35BrN2O3 — CID 159912607

About [2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide

[2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide (PubChem CID 159912607) has the molecular formula C27H35BrN2O3 and a molecular weight of 515.49 g/mol. Its IUPAC name is [2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide.

Molecular Properties

• Compound Name: [2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide
• PubChem CID: 159912607
• Molecular Formula: C27H35BrN2O3
• Molecular Weight: 515.49 g/mol
• Exact Mass: 514.18
• IUPAC Name: [2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide
• SMILES: C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@@](O)(c2ccccc2)C2CCCC2)o1.[Br-]
• InChI: InChI=1S/C27H35N2O3.BrH/c1-29(2,18-11-19-31-24-16-7-4-8-17-24)21-25-20-28-26(32-25)27(30,23-14-9-10-15-23)22-12-5-3-6-13-22;/h3-8,12-13,16-17,20,23,30H,9-11,14-15,18-19,21H2,1-2H3;1H/q+1;/p-1/t27-;/m1./s1
• InChIKey: VKFLUCYPYZVWRG-HZPIKELBSA-M
• XLogP: 2.15
• TPSA: 55.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.49
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide?

The IUPAC name of [2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide (CID 159912607) is [2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide.

What is the SMILES notation for [2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide?

The canonical SMILES for [2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide is C[N+](C)(CCCOc1ccccc1)Cc1cnc([C@@](O)(c2ccccc2)C2CCCC2)o1.[Br-].

What is the InChIKey of [2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide?

The InChIKey is VKFLUCYPYZVWRG-HZPIKELBSA-M. The full InChI is InChI=1S/C27H35N2O3.BrH/c1-29(2,18-11-19-31-24-16-7-4-8-17-24)21-25-20-28-26(32-25)27(30,23-14-9-10-15-23)22-12-5-3-6-13-22;/h3-8,12-13,16-17,20,23,30H,9-11,14-15,18-19,21H2,1-2H3;1H/q+1;/p-1/t27-;/m1./s1.

What are the key properties of [2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide?

[2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide has a molecular weight of 515.49 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(S)-cyclopentyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium bromide is sourced from PubChem (CID 159912607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).