[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide

C20H24BrNO4S2 — CID 72712267

IUPAC[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)C(CO)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIInChI=1S/C20H24NO4S2.BrH/c1-21(2)13-9-12(10-14(21)18-17(13)25-18)24-19(23)20(11-22,15-5-3-7-26-15)16-6-4-8-27-16;/h3-8,12-14,17-18,22H,9-11H2,1-2H3;1H/q+1;/p-1/t12?,13-,14+,17-,18+;
InChIKeySZWUZKLDNSNZQH-SHVHSBQUSA-M
MW486.45 g/mol
LogP-0.61
Rot. Bonds5

About [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide

[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide (PubChem CID 72712267) has the molecular formula C20H24BrNO4S2 and a molecular weight of 486.45 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide.

Molecular Properties

Compound Name[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide
PubChem CID72712267
Molecular FormulaC20H24BrNO4S2
Molecular Weight486.45 g/mol
Exact Mass485.03
IUPAC Name[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide
SMILESC[N+]1(C)[C@@H]2CC(OC(=O)C(CO)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
InChIInChI=1S/C20H24NO4S2.BrH/c1-21(2)13-9-12(10-14(21)18-17(13)25-18)24-19(23)20(11-22,15-5-3-7-26-15)16-6-4-8-27-16;/h3-8,12-14,17-18,22H,9-11H2,1-2H3;1H/q+1;/p-1/t12?,13-,14+,17-,18+;
InChIKeySZWUZKLDNSNZQH-SHVHSBQUSA-M
XLogP-0.61
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 5-0.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide with MolForge

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Related Compounds

[(1S,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 50909375
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide;hydrate
CID 126970187
[(1R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 122130800
(Z)-but-2-enedioic acid;[(1S,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 71731195
dihydrogen phosphate;(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 11443204
(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) 2-hydroxy-2,2-dithiophen-2-ylacetate;3-hydroxy-3-oxopropanoate
CID 15979354
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;methanesulfonate;hydrate;hydrobromide
CID 173138735
acetonitrile;dichloromethane;2-[[(1S,2S,4R,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-2-oxo-1,1-dithiophen-2-ylethanolate
CID 71664433
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;ethanol;4-hydroxy-4-oxobut-2-enoate;hydrobromide
CID 173138772
2-carboxyphenolate;[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 131738382
[9-[(4-bromophenyl)methyl]-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 25097640
bromomethane;[(2R,4S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;methyl 2-hydroxy-2,2-dithiophen-2-ylacetate;(2R,4S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol;[(2R,4S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide
CID 157111918

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide?
The IUPAC name of [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide (CID 72712267) is [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide.
What is the SMILES notation for [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide?
The canonical SMILES for [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide is C[N+]1(C)[C@@H]2CC(OC(=O)C(CO)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.[Br-].
What is the InChIKey of [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide?
The InChIKey is SZWUZKLDNSNZQH-SHVHSBQUSA-M. The full InChI is InChI=1S/C20H24NO4S2.BrH/c1-21(2)13-9-12(10-14(21)18-17(13)25-18)24-19(23)20(11-22,15-5-3-7-26-15)16-6-4-8-27-16;/h3-8,12-14,17-18,22H,9-11H2,1-2H3;1H/q+1;/p-1/t12?,13-,14+,17-,18+;.
What are the key properties of [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide?
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide has a molecular weight of 486.45 g/mol, XLogP of -0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2,2-dithiophen-2-ylpropanoate bromide is sourced from PubChem (CID 72712267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).