[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide

C23H24BrCl2NO3 — CID 158589535

IUPAC[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide
SMILESC[N+]1(C)C2C=C[C@@H]1CC(OC(=O)C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1)C2.[Br-]
InChIInChI=1S/C23H24Cl2NO3.BrH/c1-26(2)19-9-10-20(26)14-21(13-19)29-22(27)23(28,15-5-3-7-17(24)11-15)16-6-4-8-18(25)12-16;/h3-12,19-21,28H,13-14H2,1-2H3;1H/q+1;/p-1/t19-,20?,21?;/m1./s1
InChIKeyHYSSXUZIJJQWGB-PQGOZPSJSA-M
MW513.26 g/mol
LogP1.32
Rot. Bonds4

About [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide

[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide (PubChem CID 158589535) has the molecular formula C23H24BrCl2NO3 and a molecular weight of 513.26 g/mol. Its IUPAC name is [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide.

Molecular Properties

Compound Name[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide
PubChem CID158589535
Molecular FormulaC23H24BrCl2NO3
Molecular Weight513.26 g/mol
Exact Mass511.03
IUPAC Name[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide
SMILESC[N+]1(C)C2C=C[C@@H]1CC(OC(=O)C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1)C2.[Br-]
InChIInChI=1S/C23H24Cl2NO3.BrH/c1-26(2)19-9-10-20(26)14-21(13-19)29-22(27)23(28,15-5-3-7-17(24)11-15)16-6-4-8-18(25)12-16;/h3-12,19-21,28H,13-14H2,1-2H3;1H/q+1;/p-1/t19-,20?,21?;/m1./s1
InChIKeyHYSSXUZIJJQWGB-PQGOZPSJSA-M
XLogP1.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.26
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 20756863
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2,2-bis(3,4-dimethoxyphenyl)-2-hydroxyacetate
CID 20756858
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 2-fluoro-2,2-diphenylacetate bromide
CID 11960596
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3,4-difluorophenyl)-2-fluoroacetate bromide
CID 160858369
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 59113550
[(4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 90896505
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) acetate
CID 175678801
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[(4S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 160712901
[8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 6917780
[(4R,5S)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-bis(4-fluorophenyl)-2-hydroxyacetate
CID 59113548

Frequently Asked Questions

What is the IUPAC name of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide?
The IUPAC name of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide (CID 158589535) is [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide.
What is the SMILES notation for [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide?
The canonical SMILES for [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide is C[N+]1(C)C2C=C[C@@H]1CC(OC(=O)C(O)(c1cccc(Cl)c1)c1cccc(Cl)c1)C2.[Br-].
What is the InChIKey of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide?
The InChIKey is HYSSXUZIJJQWGB-PQGOZPSJSA-M. The full InChI is InChI=1S/C23H24Cl2NO3.BrH/c1-26(2)19-9-10-20(26)14-21(13-19)29-22(27)23(28,15-5-3-7-17(24)11-15)16-6-4-8-18(25)12-16;/h3-12,19-21,28H,13-14H2,1-2H3;1H/q+1;/p-1/t19-,20?,21?;/m1./s1.
What are the key properties of [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide?
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide has a molecular weight of 513.26 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 2,2-bis(3-chlorophenyl)-2-hydroxyacetate bromide is sourced from PubChem (CID 158589535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).