[(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

C25H32BrNO9S2 — CID 173138772

IUPAC[(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
SMILESBr.CCO.C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O=C([O-])C=CC(=O)O
InChIInChI=1S/C19H22NO4S2.C4H4O4.C2H6O.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;5-3(6)1-2-4(7)8;1-2-3;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8);3H,2H2,1H3;1H/q+1;;;/p-1/t11?,12-,13+,16-,17+;;;
InChIKeyGJMOGZDGJWECNU-NUZXAPKESA-M
MW634.57 g/mol
LogP1.30
Rot. Bonds6

About [(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

[(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 (PubChem CID 173138772) has the molecular formula C25H32BrNO9S2 and a molecular weight of 634.57 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID173138772
Molecular FormulaC25H32BrNO9S2
Molecular Weight634.57 g/mol
Exact Mass633.07
IUPAC Name[(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
SMILESBr.CCO.C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O=C([O-])C=CC(=O)O
InChIInChI=1S/C19H22NO4S2.C4H4O4.C2H6O.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;5-3(6)1-2-4(7)8;1-2-3;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8);3H,2H2,1H3;1H/q+1;;;/p-1/t11?,12-,13+,16-,17+;;;
InChIKeyGJMOGZDGJWECNU-NUZXAPKESA-M
XLogP1.30
TPSA156.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.57
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[(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
[(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
(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,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,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
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
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
[(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
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
[(1S,2S,4R,5R)-3-oxatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 126581294
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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Br.CCO.C[N+]1(C)[C@@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@H]1[C@@H]1O[C@@H]12.O=C([O-])C=CC(=O)O.
What is the InChIKey of [(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?
The InChIKey is GJMOGZDGJWECNU-NUZXAPKESA-M. The full InChI is InChI=1S/C19H22NO4S2.C4H4O4.C2H6O.BrH/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15;5-3(6)1-2-4(7)8;1-2-3;/h3-8,11-13,16-17,22H,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8);3H,2H2,1H3;1H/q+1;;;/p-1/t11?,12-,13+,16-,17+;;;.
What are the key properties of [(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?
[(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 has a molecular weight of 634.57 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 173138772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).