[3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium

C28H31N2O3+ — CID 24857094

IUPAC[3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium
SMILESC[N+](C)(CCCOc1ccccc1)Cc1cc(C(O)(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C28H31N2O3/c1-30(2,19-12-20-32-25-17-10-5-11-18-25)22-26-21-27(29-33-26)28(31,23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-11,13-18,21,31H,12,19-20,22H2,1-2H3/q+1
InChIKeyVSPKNSXIAYSAMQ-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.00
Rot. Bonds10

About [3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium

[3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium (PubChem CID 24857094) has the molecular formula C28H31N2O3+ and a molecular weight of 443.57 g/mol. Its IUPAC name is [3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium.

Molecular Properties

Compound Name[3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium
PubChem CID24857094
Molecular FormulaC28H31N2O3+
Molecular Weight443.57 g/mol
Exact Mass443.23
IUPAC Name[3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium
SMILESC[N+](C)(CCCOc1ccccc1)Cc1cc(C(O)(c2ccccc2)c2ccccc2)no1
InChIInChI=1S/C28H31N2O3/c1-30(2,19-12-20-32-25-17-10-5-11-18-25)22-26-21-27(29-33-26)28(31,23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-11,13-18,21,31H,12,19-20,22H2,1-2H3/q+1
InChIKeyVSPKNSXIAYSAMQ-UHFFFAOYSA-N
XLogP5.00
TPSA55.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium?
The IUPAC name of [3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium (CID 24857094) is [3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium.
What is the SMILES notation for [3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium?
The canonical SMILES for [3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium is C[N+](C)(CCCOc1ccccc1)Cc1cc(C(O)(c2ccccc2)c2ccccc2)no1.
What is the InChIKey of [3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium?
The InChIKey is VSPKNSXIAYSAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2O3/c1-30(2,19-12-20-32-25-17-10-5-11-18-25)22-26-21-27(29-33-26)28(31,23-13-6-3-7-14-23)24-15-8-4-9-16-24/h3-11,13-18,21,31H,12,19-20,22H2,1-2H3/q+1.
What are the key properties of [3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium?
[3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium has a molecular weight of 443.57 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[hydroxy(diphenyl)methyl]-1,2-oxazol-5-yl]methyl-dimethyl-(3-phenoxypropyl)azanium is sourced from PubChem (CID 24857094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).