magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide

C22H30BrCl2IMg — CID 165047416

IUPACmagnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide
SMILESCC(C)(C)Cc1ccc(Cl)cc1.Clc1ccc(I)cc1.[Br-].[CH2-]C(C)(C)C.[Mg+2]
InChIInChI=1S/C11H15Cl.C6H4ClI.C5H11.BrH.Mg/c1-11(2,3)8-9-4-6-10(12)7-5-9;7-5-1-3-6(8)4-2-5;1-5(2,3)4;;/h4-7H,8H2,1-3H3;1-4H;1H2,2-4H3;1H;/q;;-1;;+2/p-1
InChIKeyYODYXWLVJQFARG-UHFFFAOYSA-M
MW596.50 g/mol
LogP5.36
Rot. Bonds1

About magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide

magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide (PubChem CID 165047416) has the molecular formula C22H30BrCl2IMg and a molecular weight of 596.50 g/mol. Its IUPAC name is magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide.

Molecular Properties

Compound Namemagnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide
PubChem CID165047416
Molecular FormulaC22H30BrCl2IMg
Molecular Weight596.50 g/mol
Exact Mass593.98
IUPAC Namemagnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide
SMILESCC(C)(C)Cc1ccc(Cl)cc1.Clc1ccc(I)cc1.[Br-].[CH2-]C(C)(C)C.[Mg+2]
InChIInChI=1S/C11H15Cl.C6H4ClI.C5H11.BrH.Mg/c1-11(2,3)8-9-4-6-10(12)7-5-9;7-5-1-3-6(8)4-2-5;1-5(2,3)4;;/h4-7H,8H2,1-3H3;1-4H;1H2,2-4H3;1H;/q;;-1;;+2/p-1
InChIKeyYODYXWLVJQFARG-UHFFFAOYSA-M
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.50
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(2-chloro-2-methylpropyl)benzene
CID 82026569
1-(3-chloro-2,2-dimethylpropyl)-4-iodobenzene
CID 66060397
1-chloro-4-[(4-iodophenyl)methoxymethyl]benzene
CID 65490741
1-(2,2-dimethylpropyl)-4-propan-2-ylbenzene;methane
CID 166076943
(2S)-2-amino-1-(4-iodophenyl)propan-2-ol
CID 119090994
1-(4-chlorophenyl)-3-(4-iodophenyl)propan-2-one
CID 65477672
1-[2-(chloromethyl)-2-ethylbutyl]-4-iodobenzene
CID 66034492
3-(4-chlorophenyl)-2-methyl-2-N,2-N-dipropylpropane-1,2-diamine
CID 84752089
1-[2,2-bis(chloromethyl)-4-methylpentyl]-4-iodobenzene
CID 79447299
1-amino-3-(4-iodophenyl)-2-methylpropan-2-ol
CID 66037217
3-(4-chlorophenyl)-2-fluoro-2-methylpropan-1-amine
CID 84721389
1-chloro-4-[2-(chloromethyl)-2-methylbutyl]benzene
CID 66036089

Frequently Asked Questions

What is the IUPAC name of magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide?
The IUPAC name of magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide (CID 165047416) is magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide.
What is the SMILES notation for magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide?
The canonical SMILES for magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide is CC(C)(C)Cc1ccc(Cl)cc1.Clc1ccc(I)cc1.[Br-].[CH2-]C(C)(C)C.[Mg+2].
What is the InChIKey of magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide?
The InChIKey is YODYXWLVJQFARG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H15Cl.C6H4ClI.C5H11.BrH.Mg/c1-11(2,3)8-9-4-6-10(12)7-5-9;7-5-1-3-6(8)4-2-5;1-5(2,3)4;;/h4-7H,8H2,1-3H3;1-4H;1H2,2-4H3;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide?
magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide has a molecular weight of 596.50 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;1-chloro-4-(2,2-dimethylpropyl)benzene;1-chloro-4-iodobenzene;2-methanidyl-2-methylpropane;bromide is sourced from PubChem (CID 165047416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).