[(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

C25H30BrNO3S2 — CID 11191882

IUPAC[(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESC[N@@+]1(CCCc2ccccc2)CCC[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C1.[Br-]
InChIInChI=1S/C25H30NO3S2.BrH/c1-26(15-5-11-20-9-3-2-4-10-20)16-6-12-21(19-26)29-24(27)25(28,22-13-7-17-30-22)23-14-8-18-31-23;/h2-4,7-10,13-14,17-18,21,28H,5-6,11-12,15-16,19H2,1H3;1H/q+1;/p-1/t21-,26-;/m1./s1
InChIKeyJEMXUWNBHURRDC-JEHHVLJISA-M
MW536.56 g/mol
LogP1.83
Rot. Bonds8

About [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

[(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (PubChem CID 11191882) has the molecular formula C25H30BrNO3S2 and a molecular weight of 536.56 g/mol. Its IUPAC name is [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

Molecular Properties

Compound Name[(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
PubChem CID11191882
Molecular FormulaC25H30BrNO3S2
Molecular Weight536.56 g/mol
Exact Mass535.09
IUPAC Name[(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESC[N@@+]1(CCCc2ccccc2)CCC[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C1.[Br-]
InChIInChI=1S/C25H30NO3S2.BrH/c1-26(15-5-11-20-9-3-2-4-10-20)16-6-12-21(19-26)29-24(27)25(28,22-13-7-17-30-22)23-14-8-18-31-23;/h2-4,7-10,13-14,17-18,21,28H,5-6,11-12,15-16,19H2,1H3;1H/q+1;/p-1/t21-,26-;/m1./s1
InChIKeyJEMXUWNBHURRDC-JEHHVLJISA-M
XLogP1.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 18443102
[(3R)-1-methyl-1-(3-phenoxypropyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
CID 10437245
[(3R)-1-methyl-1-(2-phenoxyethyl)pyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 11756556
1-cyclopentyl-2-[(1R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate
CID 11697800
[(3R)-1-methyl-1-(2-pyrimidin-2-ylethyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902773
[1-methyl-1-[3-(1,2-oxazol-3-yl)propyl]piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902428
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740
[(3R)-1-methyl-1-(3-pyrazin-2-ylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 66902209
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66902326
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69370793
[1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] (2R)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69369660
[(3R)-1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66902164

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The IUPAC name of [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (CID 11191882) is [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.
What is the SMILES notation for [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The canonical SMILES for [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is C[N@@+]1(CCCc2ccccc2)CCC[C@@H](OC(=O)C(O)(c2cccs2)c2cccs2)C1.[Br-].
What is the InChIKey of [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The InChIKey is JEMXUWNBHURRDC-JEHHVLJISA-M. The full InChI is InChI=1S/C25H30NO3S2.BrH/c1-26(15-5-11-20-9-3-2-4-10-20)16-6-12-21(19-26)29-24(27)25(28,22-13-7-17-30-22)23-14-8-18-31-23;/h2-4,7-10,13-14,17-18,21,28H,5-6,11-12,15-16,19H2,1H3;1H/q+1;/p-1/t21-,26-;/m1./s1.
What are the key properties of [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
[(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide has a molecular weight of 536.56 g/mol, XLogP of 1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-1-methyl-1-(3-phenylpropyl)piperidin-1-ium-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is sourced from PubChem (CID 11191882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).