dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine

C23H33Br2K2NO5 — CID 158675145

IUPACdipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine
SMILESBrCc1ccc(CBr)cc1.C.C1CCNCC1.CC(=O)c1ccc(O)cc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C8H8Br2.C8H8O2.C5H11N.CH2O3.CH4.2K.H/c9-5-7-1-2-8(6-10)4-3-7;1-6(9)7-2-4-8(10)5-3-7;1-2-4-6-5-3-1;2-1-4-3;;;;/h1-4H,5-6H2;2-5,10H,1H3;6H,1-5H2;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyPDUIVBOQROZXND-UHFFFAOYSA-M
MW641.52 g/mol
LogP-0.98
Rot. Bonds4

About dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine

dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine (PubChem CID 158675145) has the molecular formula C23H33Br2K2NO5 and a molecular weight of 641.52 g/mol. Its IUPAC name is dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine.

Molecular Properties

Compound Namedipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine
PubChem CID158675145
Molecular FormulaC23H33Br2K2NO5
Molecular Weight641.52 g/mol
Exact Mass639.00
IUPAC Namedipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine
SMILESBrCc1ccc(CBr)cc1.C.C1CCNCC1.CC(=O)c1ccc(O)cc1.O=CO[O-].[H-].[K+].[K+]
InChIInChI=1S/C8H8Br2.C8H8O2.C5H11N.CH2O3.CH4.2K.H/c9-5-7-1-2-8(6-10)4-3-7;1-6(9)7-2-4-8(10)5-3-7;1-2-4-6-5-3-1;2-1-4-3;;;;/h1-4H,5-6H2;2-5,10H,1H3;6H,1-5H2;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1
InChIKeyPDUIVBOQROZXND-UHFFFAOYSA-M
XLogP-0.98
TPSA98.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.52
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-(4-hydroxyphenyl)(211C)ethanone
CID 177408736
1-(4-hydroxyphenyl)ethanone;phosphane
CID 145192657
butane;1-(4-hydroxyphenyl)ethanone
CID 142352310
benzenethiol;ethane;1-phenylethanone;pyrrolidine
CID 143200177
1-[4-[(4-fluoropiperidin-4-yl)methyl]phenyl]ethanone
CID 105496458
potassium 4-(bromomethyl)benzoate
CID 102001978
formaldehyde;(E)-3-[4-(hydroperoxymethyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one;4-hydroxybenzaldehyde;1-(4-hydroxyphenyl)ethanone;methane
CID 162172106
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-[(3-hydroxypiperidin-3-yl)methyl]phenyl]ethanone
CID 105493019
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
3-(4-acetylphenyl)propanal
CID 11030349
(4-acetylphenyl)methyl nitrate
CID 58158806

Frequently Asked Questions

What is the IUPAC name of dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine?
The IUPAC name of dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine (CID 158675145) is dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine.
What is the SMILES notation for dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine?
The canonical SMILES for dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine is BrCc1ccc(CBr)cc1.C.C1CCNCC1.CC(=O)c1ccc(O)cc1.O=CO[O-].[H-].[K+].[K+].
What is the InChIKey of dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine?
The InChIKey is PDUIVBOQROZXND-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8Br2.C8H8O2.C5H11N.CH2O3.CH4.2K.H/c9-5-7-1-2-8(6-10)4-3-7;1-6(9)7-2-4-8(10)5-3-7;1-2-4-6-5-3-1;2-1-4-3;;;;/h1-4H,5-6H2;2-5,10H,1H3;6H,1-5H2;1,3H;1H4;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine?
dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine has a molecular weight of 641.52 g/mol, XLogP of -0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1,4-bis(bromomethyl)benzene;hydride;1-(4-hydroxyphenyl)ethanone;methane;oxido formate;piperidine is sourced from PubChem (CID 158675145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).