4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid

C20H25Br2NO5S — CID 14508077

IUPAC4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid
SMILESCN1CCC(O)(c2ccc(Br)cc2)C(C(O)c2ccc(Br)cc2)C1.CS(=O)(=O)O
InChIInChI=1S/C19H21Br2NO2.CH4O3S/c1-22-11-10-19(24,14-4-8-16(21)9-5-14)17(12-22)18(23)13-2-6-15(20)7-3-13;1-5(2,3)4/h2-9,17-18,23-24H,10-12H2,1H3;1H3,(H,2,3,4)
InChIKeyCCYIYLRVZBVYLS-UHFFFAOYSA-N
MW551.30 g/mol
LogP3.59
Rot. Bonds3

About 4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid

4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid (PubChem CID 14508077) has the molecular formula C20H25Br2NO5S and a molecular weight of 551.30 g/mol. Its IUPAC name is 4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid
PubChem CID14508077
Molecular FormulaC20H25Br2NO5S
Molecular Weight551.30 g/mol
Exact Mass548.98
IUPAC Name4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid
SMILESCN1CCC(O)(c2ccc(Br)cc2)C(C(O)c2ccc(Br)cc2)C1.CS(=O)(=O)O
InChIInChI=1S/C19H21Br2NO2.CH4O3S/c1-22-11-10-19(24,14-4-8-16(21)9-5-14)17(12-22)18(23)13-2-6-15(20)7-3-13;1-5(2,3)4/h2-9,17-18,23-24H,10-12H2,1H3;1H3,(H,2,3,4)
InChIKeyCCYIYLRVZBVYLS-UHFFFAOYSA-N
XLogP3.59
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.30
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Bromophenyl)-1-[4-(4-fluorophenyl)-4-hydroxybutyl]piperidin-4-ol
CID 10454898
4-(4-Bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol
CID 14508076
1-(4-Bromo-2-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 79612113
1-(4-Bromo-3-fluorophenyl)-2-(1-methylsulfonylpiperidin-3-yl)ethanol
CID 81432115
2-(4-Bromophenyl)-3-phenyl-4-(piperidin-1-YL)butan-2-OL
CID 23606893
3-[4-(4-Bromophenyl)4-hydroxypiperidin-1-yl]-1-propanesulfonic acid
CID 11188102
4-(4-Bromophenyl)-1-(methanesulphonyl)piperidin-4-ol
CID 18723205
1-Benzyl-4-(4-bromophenyl)-3-(hydroxymethyl)piperidin-4-ol
CID 22128911
(3R,4R)-1-[4-(4-bromophenyl)-4-hydroxybutyl]-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-4-ol
CID 67740024
1-[4-(4-Bromophenyl)-4-hydroxypiperidin-1-yl]propane-1-sulfonic acid
CID 142978538
1-(4-Bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-ol;ethane
CID 143205004
1-(4-Bromophenyl)-4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-ol
CID 143205021

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid?
The IUPAC name of 4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid (CID 14508077) is 4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid.
What is the SMILES notation for 4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid?
The canonical SMILES for 4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid is CN1CCC(O)(c2ccc(Br)cc2)C(C(O)c2ccc(Br)cc2)C1.CS(=O)(=O)O.
What is the InChIKey of 4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid?
The InChIKey is CCYIYLRVZBVYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2NO2.CH4O3S/c1-22-11-10-19(24,14-4-8-16(21)9-5-14)17(12-22)18(23)13-2-6-15(20)7-3-13;1-5(2,3)4/h2-9,17-18,23-24H,10-12H2,1H3;1H3,(H,2,3,4).
What are the key properties of 4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid?
4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid has a molecular weight of 551.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-3-[(4-bromophenyl)-hydroxymethyl]-1-methylpiperidin-4-ol;methanesulfonic acid is sourced from PubChem (CID 14508077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).