lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate

C20H23Br2Cl2LiN2O7 — CID 158812916

IUPAClithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate
SMILESCC(=O)Nc1cc(Cl)c(Br)cc1CO.CC(=O)Nc1cc(Cl)c(Br)cc1COC(C)=O.O.[Li+].[OH-]
InChIInChI=1S/C11H11BrClNO3.C9H9BrClNO2.Li.2H2O/c1-6(15)14-11-4-10(13)9(12)3-8(11)5-17-7(2)16;1-5(14)12-9-3-8(11)7(10)2-6(9)4-13;;;/h3-4H,5H2,1-2H3,(H,14,15);2-3,13H,4H2,1H3,(H,12,14);;2*1H2/q;;+1;;/p-1
InChIKeyJUZMRUQGADMODD-UHFFFAOYSA-M
MW641.07 g/mol
LogP1.68
Rot. Bonds5

About lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate

lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate (PubChem CID 158812916) has the molecular formula C20H23Br2Cl2LiN2O7 and a molecular weight of 641.07 g/mol. Its IUPAC name is lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate
PubChem CID158812916
Molecular FormulaC20H23Br2Cl2LiN2O7
Molecular Weight641.07 g/mol
Exact Mass637.94
IUPAC Namelithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate
SMILESCC(=O)Nc1cc(Cl)c(Br)cc1CO.CC(=O)Nc1cc(Cl)c(Br)cc1COC(C)=O.O.[Li+].[OH-]
InChIInChI=1S/C11H11BrClNO3.C9H9BrClNO2.Li.2H2O/c1-6(15)14-11-4-10(13)9(12)3-8(11)5-17-7(2)16;1-5(14)12-9-3-8(11)7(10)2-6(9)4-13;;;/h3-4H,5H2,1-2H3,(H,14,15);2-3,13H,4H2,1H3,(H,12,14);;2*1H2/q;;+1;;/p-1
InChIKeyJUZMRUQGADMODD-UHFFFAOYSA-M
XLogP1.68
TPSA166.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.07
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate?
The IUPAC name of lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate (CID 158812916) is lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate.
What is the SMILES notation for lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate?
The canonical SMILES for lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate is CC(=O)Nc1cc(Cl)c(Br)cc1CO.CC(=O)Nc1cc(Cl)c(Br)cc1COC(C)=O.O.[Li+].[OH-].
What is the InChIKey of lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate?
The InChIKey is JUZMRUQGADMODD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11BrClNO3.C9H9BrClNO2.Li.2H2O/c1-6(15)14-11-4-10(13)9(12)3-8(11)5-17-7(2)16;1-5(14)12-9-3-8(11)7(10)2-6(9)4-13;;;/h3-4H,5H2,1-2H3,(H,14,15);2-3,13H,4H2,1H3,(H,12,14);;2*1H2/q;;+1;;/p-1.
What are the key properties of lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate?
lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate has a molecular weight of 641.07 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(2-acetamido-5-bromo-4-chlorophenyl)methyl acetate;N-[4-bromo-5-chloro-2-(hydroxymethyl)phenyl]acetamide;hydroxide;hydrate is sourced from PubChem (CID 158812916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).