3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate

C30H32N2O5 — CID 11329523

IUPAC3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)NCc1cccc([O-])c1
InChIInChI=1S/C30H32N2O5/c33-26-13-7-8-22(18-26)19-31-28(34)21-32-16-14-23(15-17-32)27(20-32)37-29(35)30(36,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-13,18,23,27,36H,14-17,19-21H2,(H-,31,33,34)
InChIKeyHFJYMOUYFNNKIT-UHFFFAOYSA-N
MW500.60 g/mol
LogP2.46
Rot. Bonds8

About 3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate

3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate (PubChem CID 11329523) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate.

Molecular Properties

Compound Name3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate
PubChem CID11329523
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate
SMILESO=C(C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)NCc1cccc([O-])c1
InChIInChI=1S/C30H32N2O5/c33-26-13-7-8-22(18-26)19-31-28(34)21-32-16-14-23(15-17-32)27(20-32)37-29(35)30(36,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-13,18,23,27,36H,14-17,19-21H2,(H-,31,33,34)
InChIKeyHFJYMOUYFNNKIT-UHFFFAOYSA-N
XLogP2.46
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[(3-hydroxyphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11329524
[(3R)-1-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87423677
[(3R)-1-[2-(cyclohexylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422292
[(3R)-1-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
CID 86611360
[(3R)-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422338
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[(3R)-1-[2-(4-nitroanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422410
[1-[2-(4-methoxyanilino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11364069
[(3S)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155539026
[1-(3-phenylmethoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 140844397
[(3R)-1-[2-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 87422391
[1-[3-(3,3-dimethylbutanoylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 11752243

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate?
The IUPAC name of 3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate (CID 11329523) is 3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate.
What is the SMILES notation for 3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate?
The canonical SMILES for 3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate is O=C(C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)NCc1cccc([O-])c1.
What is the InChIKey of 3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate?
The InChIKey is HFJYMOUYFNNKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5/c33-26-13-7-8-22(18-26)19-31-28(34)21-32-16-14-23(15-17-32)27(20-32)37-29(35)30(36,24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-13,18,23,27,36H,14-17,19-21H2,(H-,31,33,34).
What are the key properties of 3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate?
3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate has a molecular weight of 500.60 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[3-(2-hydroxy-2,2-diphenylacetyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]acetyl]amino]methyl]phenolate is sourced from PubChem (CID 11329523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).