20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid

C57H114N2O4 — CID 54136821

IUPAC20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCNC(CCCCCCCCCCCCCCCCCC(=O)O)C(C)N
InChIInChI=1S/C57H114N2O4/c1-3-4-5-6-7-8-9-10-11-18-23-28-33-38-43-48-53-63-57(62)51-46-41-36-31-26-21-16-13-17-22-27-32-37-42-47-52-59-55(54(2)58)49-44-39-34-29-24-19-14-12-15-20-25-30-35-40-45-50-56(60)61/h54-55,59H,3-53,58H2,1-2H3,(H,60,61)
InChIKeyNYHNONKUGMUUPV-UHFFFAOYSA-N
MW891.55 g/mol
LogP18.05
Rot. Bonds55

About 20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid

20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid (PubChem CID 54136821) has the molecular formula C57H114N2O4 and a molecular weight of 891.55 g/mol. Its IUPAC name is 20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid.

Molecular Properties

Compound Name20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid
PubChem CID54136821
Molecular FormulaC57H114N2O4
Molecular Weight891.55 g/mol
Exact Mass890.88
IUPAC Name20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCNC(CCCCCCCCCCCCCCCCCC(=O)O)C(C)N
InChIInChI=1S/C57H114N2O4/c1-3-4-5-6-7-8-9-10-11-18-23-28-33-38-43-48-53-63-57(62)51-46-41-36-31-26-21-16-13-17-22-27-32-37-42-47-52-59-55(54(2)58)49-44-39-34-29-24-19-14-12-15-20-25-30-35-40-45-50-56(60)61/h54-55,59H,3-53,58H2,1-2H3,(H,60,61)
InChIKeyNYHNONKUGMUUPV-UHFFFAOYSA-N
XLogP18.05
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds55
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.55
LogP ≤ 518.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid
CID 54423989
16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid
CID 54102743
18-amino-17-(15-carboxypentadecylamino)nonadecanoic acid
CID 54385697
8-[(8-nonoxy-8-oxooctyl)amino]octanoic acid
CID 151935733
17-tetradecanoyloxyheptadecanoic acid
CID 170564356
12-hexadecoxy-12-oxododecanoic acid
CID 174602143
6-octadecanoyloxyhexyl octadecanoate;pentacontanedioic acid
CID 175973785
9-dodecanoyloxynonanoic acid
CID 57012340
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684

Frequently Asked Questions

What is the IUPAC name of 20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid?
The IUPAC name of 20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid (CID 54136821) is 20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid.
What is the SMILES notation for 20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid?
The canonical SMILES for 20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid is CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCNC(CCCCCCCCCCCCCCCCCC(=O)O)C(C)N.
What is the InChIKey of 20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid?
The InChIKey is NYHNONKUGMUUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H114N2O4/c1-3-4-5-6-7-8-9-10-11-18-23-28-33-38-43-48-53-63-57(62)51-46-41-36-31-26-21-16-13-17-22-27-32-37-42-47-52-59-55(54(2)58)49-44-39-34-29-24-19-14-12-15-20-25-30-35-40-45-50-56(60)61/h54-55,59H,3-53,58H2,1-2H3,(H,60,61).
What are the key properties of 20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid?
20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid has a molecular weight of 891.55 g/mol, XLogP of 18.05, 55 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid is sourced from PubChem (CID 54136821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).