[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride

C30H42ClN3O3 — CID 25002783

About [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride (PubChem CID 25002783) has the molecular formula C30H42ClN3O3 and a molecular weight of 528.14 g/mol. Its IUPAC name is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride.

Molecular Properties

• Compound Name: [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride
• PubChem CID: 25002783
• Molecular Formula: C30H42ClN3O3
• Molecular Weight: 528.14 g/mol
• Exact Mass: 527.29
• IUPAC Name: [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride
• SMILES: CNCc1ccc(OCCC[N+](C)(C)Cc2cnc([C@](O)(c3ccccc3)C3CCCCC3)o2)cc1.[Cl-]
• InChI: InChI=1S/C30H42N3O3.ClH/c1-31-21-24-15-17-27(18-16-24)35-20-10-19-33(2,3)23-28-22-32-29(36-28)30(34,25-11-6-4-7-12-25)26-13-8-5-9-14-26;/h4,6-7,11-12,15-18,22,26,31,34H,5,8-10,13-14,19-21,23H2,1-3H3;1H/q+1;/p-1/t30-;/m0./s1
• InChIKey: UPSQFASLRPUSBM-CZCBIWLKSA-M
• XLogP: 2.26
• TPSA: 67.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.14
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride?

The IUPAC name of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride (CID 25002783) is [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride.

What is the SMILES notation for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride?

The canonical SMILES for [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride is CNCc1ccc(OCCC[N+](C)(C)Cc2cnc([C@](O)(c3ccccc3)C3CCCCC3)o2)cc1.[Cl-].

What is the InChIKey of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride?

The InChIKey is UPSQFASLRPUSBM-CZCBIWLKSA-M. The full InChI is InChI=1S/C30H42N3O3.ClH/c1-31-21-24-15-17-27(18-16-24)35-20-10-19-33(2,3)23-28-22-32-29(36-28)30(34,25-11-6-4-7-12-25)26-13-8-5-9-14-26;/h4,6-7,11-12,15-18,22,26,31,34H,5,8-10,13-14,19-21,23H2,1-3H3;1H/q+1;/p-1/t30-;/m0./s1.

What are the key properties of [2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride?

[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]methyl-dimethyl-[3-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride has a molecular weight of 528.14 g/mol, XLogP of 2.26, 12 rotatable bonds, 2 hydrogen bond donors, and 5 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-[4-(methylaminomethyl)phenoxy]propyl]azanium chloride is sourced from PubChem (CID 25002783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).