actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate

C40H50AcF2N2O13S2 — CID 159045242

IUPACactinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.O.[Ac]
InChIInChI=1S/2C19H20FNO3.2CH4O3S.Ac.H2O/c2*20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;2*1-5(2,3)4;;/h2*1-6,9,14,17,21H,7-8,10-12H2;2*1H3,(H,2,3,4);;1H2/t2*14-,17-;;;;/m00..../s1
InChIKeyJCHCIEXPQVASDG-NTBIEFFVSA-N
MW1095.97 g/mol
LogP4.84
Rot. Bonds8

About actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate

actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate (PubChem CID 159045242) has the molecular formula C40H50AcF2N2O13S2 and a molecular weight of 1095.97 g/mol. Its IUPAC name is actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate.

Molecular Properties

Compound Nameactinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate
PubChem CID159045242
Molecular FormulaC40H50AcF2N2O13S2
Molecular Weight1095.97 g/mol
Exact Mass1095.30
IUPAC Nameactinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.O.[Ac]
InChIInChI=1S/2C19H20FNO3.2CH4O3S.Ac.H2O/c2*20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;2*1-5(2,3)4;;/h2*1-6,9,14,17,21H,7-8,10-12H2;2*1H3,(H,2,3,4);;1H2/t2*14-,17-;;;;/m00..../s1
InChIKeyJCHCIEXPQVASDG-NTBIEFFVSA-N
XLogP4.84
TPSA219.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001095.97
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
CID 117064967
acetic acid;(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70340465
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
CID 50986975
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid
CID 160551476
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 44891039
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 53487686
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;N,N-diethylethanamine;dihydrochloride
CID 70297518
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine
CID 124523934
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride
CID 131708127
(2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70285775
[(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 11562702
ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate
CID 170387894

Frequently Asked Questions

What is the IUPAC name of actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate?
The IUPAC name of actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate (CID 159045242) is actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate.
What is the SMILES notation for actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate?
The canonical SMILES for actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate is CS(=O)(=O)O.CS(=O)(=O)O.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.O.[Ac].
What is the InChIKey of actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate?
The InChIKey is JCHCIEXPQVASDG-NTBIEFFVSA-N. The full InChI is InChI=1S/2C19H20FNO3.2CH4O3S.Ac.H2O/c2*20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;2*1-5(2,3)4;;/h2*1-6,9,14,17,21H,7-8,10-12H2;2*1H3,(H,2,3,4);;1H2/t2*14-,17-;;;;/m00..../s1.
What are the key properties of actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate?
actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate has a molecular weight of 1095.97 g/mol, XLogP of 4.84, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate is sourced from PubChem (CID 159045242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).