magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide

C20H22BrFMgN2O2 — CID 59780105

IUPACmagnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide
SMILES[Br-].[C-]#[N+]c1ccc(C([O-])(CCCN(C)C)c2ccc(F)cc2)c(CO)c1.[Mg+2]
InChIInChI=1S/C20H22FN2O2.BrH.Mg/c1-22-18-9-10-19(15(13-18)14-24)20(25,11-4-12-23(2)3)16-5-7-17(21)8-6-16;;/h5-10,13,24H,4,11-12,14H2,2-3H3;1H;/q-1;;+2/p-1
InChIKeyYKPGDHULZYRPOL-UHFFFAOYSA-M
MW445.62 g/mol
LogP-0.56
Rot. Bonds7

About magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide

magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide (PubChem CID 59780105) has the molecular formula C20H22BrFMgN2O2 and a molecular weight of 445.62 g/mol. Its IUPAC name is magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide.

Molecular Properties

Compound Namemagnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide
PubChem CID59780105
Molecular FormulaC20H22BrFMgN2O2
Molecular Weight445.62 g/mol
Exact Mass444.07
IUPAC Namemagnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide
SMILES[Br-].[C-]#[N+]c1ccc(C([O-])(CCCN(C)C)c2ccc(F)cc2)c(CO)c1.[Mg+2]
InChIInChI=1S/C20H22FN2O2.BrH.Mg/c1-22-18-9-10-19(15(13-18)14-24)20(25,11-4-12-23(2)3)16-5-7-17(21)8-6-16;;/h5-10,13,24H,4,11-12,14H2,2-3H3;1H;/q-1;;+2/p-1
InChIKeyYKPGDHULZYRPOL-UHFFFAOYSA-M
XLogP-0.56
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.62
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(dimethylamino)-1-(2-ethyl-4-isocyanophenyl)-1-(4-fluorophenyl)butan-1-ol
CID 58833747
4-[(1R)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;4-[(1S)-4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile
CID 76965636
4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)benzonitrile;sulfuric acid
CID 170329123
4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)phenyl]butan-1-ol;oxalonitrile
CID 174662850
[(Z)-[amino-[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(hydroxymethyl)phenyl]methylidene]amino] hypoiodite
CID 142841206
4-(dimethylamino)-1-(2-ethyl-4-methylphenyl)-1-(4-fluorophenyl)butan-1-ol
CID 59994702
4-[5-(dimethylamino)-1-(4-fluorophenyl)-2-hydroxypentan-2-yl]-3-(hydroxymethyl)benzonitrile
CID 91383759
4-[3-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxypropyl]-3-(hydroxymethyl)benzamide
CID 23599702
[4-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-3-(5-hydroxypentyl)phenyl]methyl acetate
CID 175256723
CID 174593138
CID 174593138
[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]methanol
CID 107698691
3-[4-(dimethylamino)-1-(4-fluorophenyl)-1-hydroxybutyl]-2-hydroxy-6-methylbenzonitrile;hydrochloride
CID 175764956

Frequently Asked Questions

What is the IUPAC name of magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide?
The IUPAC name of magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide (CID 59780105) is magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide.
What is the SMILES notation for magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide?
The canonical SMILES for magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide is [Br-].[C-]#[N+]c1ccc(C([O-])(CCCN(C)C)c2ccc(F)cc2)c(CO)c1.[Mg+2].
What is the InChIKey of magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide?
The InChIKey is YKPGDHULZYRPOL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22FN2O2.BrH.Mg/c1-22-18-9-10-19(15(13-18)14-24)20(25,11-4-12-23(2)3)16-5-7-17(21)8-6-16;;/h5-10,13,24H,4,11-12,14H2,2-3H3;1H;/q-1;;+2/p-1.
What are the key properties of magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide?
magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide has a molecular weight of 445.62 g/mol, XLogP of -0.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;4-(dimethylamino)-1-(4-fluorophenyl)-1-[2-(hydroxymethyl)-4-isocyanophenyl]butan-1-olate;bromide is sourced from PubChem (CID 59780105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).