[2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium

C34H49N2O4+ — CID 25002432

IUPAC[2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium
SMILESCC(C)(C)Oc1ccc(COCC[N+](C)(C)Cc2cnc(C(O)(c3ccccc3)C3CCCCCCC3)o2)cc1
InChIInChI=1S/C34H49N2O4/c1-33(2,3)40-30-20-18-27(19-21-30)26-38-23-22-36(4,5)25-31-24-35-32(39-31)34(37,29-16-12-9-13-17-29)28-14-10-7-6-8-11-15-28/h9,12-13,16-21,24,28,37H,6-8,10-11,14-15,22-23,25-26H2,1-5H3/q+1
InChIKeyRFJPSJCKFRVPIJ-UHFFFAOYSA-N
MW549.78 g/mol
LogP7.24
Rot. Bonds11

About [2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium

[2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium (PubChem CID 25002432) has the molecular formula C34H49N2O4+ and a molecular weight of 549.78 g/mol. Its IUPAC name is [2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium.

Molecular Properties

Compound Name[2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium
PubChem CID25002432
Molecular FormulaC34H49N2O4+
Molecular Weight549.78 g/mol
Exact Mass549.37
IUPAC Name[2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium
SMILESCC(C)(C)Oc1ccc(COCC[N+](C)(C)Cc2cnc(C(O)(c3ccccc3)C3CCCCCCC3)o2)cc1
InChIInChI=1S/C34H49N2O4/c1-33(2,3)40-30-20-18-27(19-21-30)26-38-23-22-36(4,5)25-31-24-35-32(39-31)34(37,29-16-12-9-13-17-29)28-14-10-7-6-8-11-15-28/h9,12-13,16-21,24,28,37H,6-8,10-11,14-15,22-23,25-26H2,1-5H3/q+1
InChIKeyRFJPSJCKFRVPIJ-UHFFFAOYSA-N
XLogP7.24
TPSA64.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.78
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium?
The IUPAC name of [2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium (CID 25002432) is [2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium.
What is the SMILES notation for [2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium?
The canonical SMILES for [2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium is CC(C)(C)Oc1ccc(COCC[N+](C)(C)Cc2cnc(C(O)(c3ccccc3)C3CCCCCCC3)o2)cc1.
What is the InChIKey of [2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium?
The InChIKey is RFJPSJCKFRVPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N2O4/c1-33(2,3)40-30-20-18-27(19-21-30)26-38-23-22-36(4,5)25-31-24-35-32(39-31)34(37,29-16-12-9-13-17-29)28-14-10-7-6-8-11-15-28/h9,12-13,16-21,24,28,37H,6-8,10-11,14-15,22-23,25-26H2,1-5H3/q+1.
What are the key properties of [2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium?
[2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium has a molecular weight of 549.78 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclooctyl-hydroxy-phenylmethyl)-1,3-oxazol-5-yl]methyl-dimethyl-[2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]ethyl]azanium is sourced from PubChem (CID 25002432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).