[(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

C29H34BrNO3S2 — CID 67347795

IUPAC[(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESC[N+]1(C2C3CC[C@@H]2[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)C3)CCC(c2ccccc2)CC1.[Br-]
InChIInChI=1S/C29H34NO3S2.BrH/c1-30(15-13-21(14-16-30)20-7-3-2-4-8-20)27-22-11-12-23(27)24(19-22)33-28(31)29(32,25-9-5-17-34-25)26-10-6-18-35-26;/h2-10,17-18,21-24,27,32H,11-16,19H2,1H3;1H/q+1;/p-1/t21?,22?,23-,24-,27?,30?;/m1./s1
InChIKeyBRFORSIJXCLNTK-JNEIKFLHSA-M
MW588.63 g/mol
LogP2.78
Rot. Bonds6

About [(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

[(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (PubChem CID 67347795) has the molecular formula C29H34BrNO3S2 and a molecular weight of 588.63 g/mol. Its IUPAC name is [(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

Molecular Properties

Compound Name[(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
PubChem CID67347795
Molecular FormulaC29H34BrNO3S2
Molecular Weight588.63 g/mol
Exact Mass587.12
IUPAC Name[(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESC[N+]1(C2C3CC[C@@H]2[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)C3)CCC(c2ccccc2)CC1.[Br-]
InChIInChI=1S/C29H34NO3S2.BrH/c1-30(15-13-21(14-16-30)20-7-3-2-4-8-20)27-22-11-12-23(27)24(19-22)33-28(31)29(32,25-9-5-17-34-25)26-10-6-18-35-26;/h2-10,17-18,21-24,27,32H,11-16,19H2,1H3;1H/q+1;/p-1/t21?,22?,23-,24-,27?,30?;/m1./s1
InChIKeyBRFORSIJXCLNTK-JNEIKFLHSA-M
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.63
LogP ≤ 52.78
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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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The IUPAC name of [(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (CID 67347795) is [(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.
What is the SMILES notation for [(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The canonical SMILES for [(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is C[N+]1(C2C3CC[C@@H]2[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)C3)CCC(c2ccccc2)CC1.[Br-].
What is the InChIKey of [(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The InChIKey is BRFORSIJXCLNTK-JNEIKFLHSA-M. The full InChI is InChI=1S/C29H34NO3S2.BrH/c1-30(15-13-21(14-16-30)20-7-3-2-4-8-20)27-22-11-12-23(27)24(19-22)33-28(31)29(32,25-9-5-17-34-25)26-10-6-18-35-26;/h2-10,17-18,21-24,27,32H,11-16,19H2,1H3;1H/q+1;/p-1/t21?,22?,23-,24-,27?,30?;/m1./s1.
What are the key properties of [(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
[(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide has a molecular weight of 588.63 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-7-(1-methyl-4-phenylpiperidin-1-ium-1-yl)-2-bicyclo[2.2.1]heptanyl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is sourced from PubChem (CID 67347795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).