(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate

C27H36NO3+ — CID 3057552

IUPAC(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
SMILESCCCCC[N+]1(C)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H36NO3/c1-3-4-11-18-28(2)23-16-17-24(28)20-25(19-23)31-26(29)27(30,21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,23-25,30H,3-4,11,16-20H2,1-2H3/q+1
InChIKeyOICHXRWDTLAKPT-UHFFFAOYSA-N
MW422.59 g/mol
LogP4.80
Rot. Bonds8

About (8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate

(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate (PubChem CID 3057552) has the molecular formula C27H36NO3+ and a molecular weight of 422.59 g/mol. Its IUPAC name is (8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
PubChem CID3057552
Molecular FormulaC27H36NO3+
Molecular Weight422.59 g/mol
Exact Mass422.27
IUPAC Name(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
SMILESCCCCC[N+]1(C)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C27H36NO3/c1-3-4-11-18-28(2)23-16-17-24(28)20-25(19-23)31-26(29)27(30,21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,23-25,30H,3-4,11,16-20H2,1-2H3/q+1
InChIKeyOICHXRWDTLAKPT-UHFFFAOYSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate with MolForge

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Launch Full Analysis

Related Compounds

[8-(3-fluoropropyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155558054
[8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 6917780
(9-methyl-9-pentyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2,2-diphenylpropanoate
CID 163983067
(8-methyl-8-octyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate
CID 22106
[8-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 110180933
[(1S,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 73415999
(8-heptyl-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 4-hydroxy-2-phenylbutanoate bromide
CID 3057540
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
propan-2-ol;[(1R,5S)-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yl] 2-hydroxy-2,2-diphenylacetate;chloride
CID 139200328
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of (8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate (CID 3057552) is (8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for (8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for (8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate is CCCCC[N+]1(C)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of (8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate?
The InChIKey is OICHXRWDTLAKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36NO3/c1-3-4-11-18-28(2)23-16-17-24(28)20-25(19-23)31-26(29)27(30,21-12-7-5-8-13-21)22-14-9-6-10-15-22/h5-10,12-15,23-25,30H,3-4,11,16-20H2,1-2H3/q+1.
What are the key properties of (8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate?
(8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate has a molecular weight of 422.59 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-pentyl-8-azoniabicyclo[3.2.1]octan-3-yl) 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 3057552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).