16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

C26H49BrN2O7 — CID 167312728

IUPAC16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCNC(=O)CBr
InChIInChI=1S/C26H49BrN2O7/c27-23-25(31)29-16-18-35-20-22-36-21-19-34-17-15-28-24(30)13-11-9-7-5-3-1-2-4-6-8-10-12-14-26(32)33/h1-23H2,(H,28,30)(H,29,31)(H,32,33)
InChIKeyHYKBEXKWNYEMCE-UHFFFAOYSA-N
MW581.59 g/mol
LogP4.21
Rot. Bonds28

About 16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid

16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (PubChem CID 167312728) has the molecular formula C26H49BrN2O7 and a molecular weight of 581.59 g/mol. Its IUPAC name is 16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.

Molecular Properties

Compound Name16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
PubChem CID167312728
Molecular FormulaC26H49BrN2O7
Molecular Weight581.59 g/mol
Exact Mass580.27
IUPAC Name16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCNC(=O)CBr
InChIInChI=1S/C26H49BrN2O7/c27-23-25(31)29-16-18-35-20-22-36-21-19-34-17-15-28-24(30)13-11-9-7-5-3-1-2-4-6-8-10-12-14-26(32)33/h1-23H2,(H,28,30)(H,29,31)(H,32,33)
InChIKeyHYKBEXKWNYEMCE-UHFFFAOYSA-N
XLogP4.21
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.59
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 167312677
16-oxo-16-[2-[2-[2-(4-oxobutanoylamino)ethoxy]ethoxy]ethylamino]hexadecanoic acid
CID 173042619
16-oxo-16-(2-propoxyethylamino)hexadecanoic acid
CID 122592174
20-oxo-20-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]icosanoic acid
CID 123822087
18-[[5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-carboxypentyl]amino]-18-oxooctadecanoic acid
CID 135254346
18-oxo-18-[[4-oxo-4-[[4-oxo-4-[[4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]butyl]amino]butyl]amino]octadecanoic acid
CID 139387525
20-[2-[2-(methylamino)-2-oxoethoxy]ethylamino]-20-oxoicosanoic acid
CID 154937129
12-[[4-[[4-[2-[2-[2-[2-[2-[2-[5-[(2-bromoacetyl)amino]pentylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 138718825
3-[2-[2-(6-formamidohexanoylamino)ethoxy]ethoxy]propanoic acid
CID 135199713
tert-butyl 20-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-20-oxoicosanoate
CID 167312672
5-[2-[2-[2-[2-[2-[2-(5-hydroxypentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxopentanoic acid
CID 155280004
tert-butyl 14-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-14-oxotetradecanoate
CID 139593577

Frequently Asked Questions

What is the IUPAC name of 16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?
The IUPAC name of 16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid (CID 167312728) is 16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid.
What is the SMILES notation for 16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?
The canonical SMILES for 16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is O=C(O)CCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCNC(=O)CBr.
What is the InChIKey of 16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?
The InChIKey is HYKBEXKWNYEMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49BrN2O7/c27-23-25(31)29-16-18-35-20-22-36-21-19-34-17-15-28-24(30)13-11-9-7-5-3-1-2-4-6-8-10-12-14-26(32)33/h1-23H2,(H,28,30)(H,29,31)(H,32,33).
What are the key properties of 16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid?
16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid has a molecular weight of 581.59 g/mol, XLogP of 4.21, 28 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid is sourced from PubChem (CID 167312728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).