16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid

C47H94N2O4 — CID 54102743

IUPAC16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCNC(CCCCCCCCCCCCCC(=O)O)C(C)N
InChIInChI=1S/C47H94N2O4/c1-3-4-5-6-7-8-9-10-11-18-23-28-33-38-43-53-47(52)41-36-31-26-21-16-13-17-22-27-32-37-42-49-45(44(2)48)39-34-29-24-19-14-12-15-20-25-30-35-40-46(50)51/h44-45,49H,3-43,48H2,1-2H3,(H,50,51)
InChIKeyNBQLXYIBLSYIES-UHFFFAOYSA-N
MW751.28 g/mol
LogP14.15
Rot. Bonds45

About 16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid

16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid (PubChem CID 54102743) has the molecular formula C47H94N2O4 and a molecular weight of 751.28 g/mol. Its IUPAC name is 16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid.

Molecular Properties

Compound Name16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid
PubChem CID54102743
Molecular FormulaC47H94N2O4
Molecular Weight751.28 g/mol
Exact Mass750.72
IUPAC Name16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid
SMILESCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCNC(CCCCCCCCCCCCCC(=O)O)C(C)N
InChIInChI=1S/C47H94N2O4/c1-3-4-5-6-7-8-9-10-11-18-23-28-33-38-43-53-47(52)41-36-31-26-21-16-13-17-22-27-32-37-42-49-45(44(2)48)39-34-29-24-19-14-12-15-20-25-30-35-40-46(50)51/h44-45,49H,3-43,48H2,1-2H3,(H,50,51)
InChIKeyNBQLXYIBLSYIES-UHFFFAOYSA-N
XLogP14.15
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.28
LogP ≤ 514.15
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
20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid
CID 54136821
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
8-(10-nonanoyloxydecanoyloxy)octanoic acid
CID 173430215
didecyl hexanedioate;dioctyl hexanedioate;bis(hexanedioic acid)
CID 159854583
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856

Frequently Asked Questions

What is the IUPAC name of 16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid?
The IUPAC name of 16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid (CID 54102743) is 16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid.
What is the SMILES notation for 16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid?
The canonical SMILES for 16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid is CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCNC(CCCCCCCCCCCCCC(=O)O)C(C)N.
What is the InChIKey of 16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid?
The InChIKey is NBQLXYIBLSYIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H94N2O4/c1-3-4-5-6-7-8-9-10-11-18-23-28-33-38-43-53-47(52)41-36-31-26-21-16-13-17-22-27-32-37-42-49-45(44(2)48)39-34-29-24-19-14-12-15-20-25-30-35-40-46(50)51/h44-45,49H,3-43,48H2,1-2H3,(H,50,51).
What are the key properties of 16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid?
16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid has a molecular weight of 751.28 g/mol, XLogP of 14.15, 45 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-amino-15-[(14-hexadecoxy-14-oxotetradecyl)amino]heptadecanoic acid is sourced from PubChem (CID 54102743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).