18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid

C43H86N2O4 — CID 54423989

IUPAC18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCCCNC(CCCCCCCCCCCCCCCC(=O)O)C(C)N
InChIInChI=1S/C43H86N2O4/c1-3-4-5-6-29-34-39-49-43(48)37-32-27-23-19-15-11-8-12-16-20-24-28-33-38-45-41(40(2)44)35-30-25-21-17-13-9-7-10-14-18-22-26-31-36-42(46)47/h40-41,45H,3-39,44H2,1-2H3,(H,46,47)
InChIKeyWCTWMFJLZDUROQ-UHFFFAOYSA-N
MW695.17 g/mol
LogP12.59
Rot. Bonds41

About 18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid

18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid (PubChem CID 54423989) has the molecular formula C43H86N2O4 and a molecular weight of 695.17 g/mol. Its IUPAC name is 18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid.

Molecular Properties

Compound Name18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid
PubChem CID54423989
Molecular FormulaC43H86N2O4
Molecular Weight695.17 g/mol
Exact Mass694.66
IUPAC Name18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid
SMILESCCCCCCCCOC(=O)CCCCCCCCCCCCCCCNC(CCCCCCCCCCCCCCCC(=O)O)C(C)N
InChIInChI=1S/C43H86N2O4/c1-3-4-5-6-29-34-39-49-43(48)37-32-27-23-19-15-11-8-12-16-20-24-28-33-38-45-41(40(2)44)35-30-25-21-17-13-9-7-10-14-18-22-26-31-36-42(46)47/h40-41,45H,3-39,44H2,1-2H3,(H,46,47)
InChIKeyWCTWMFJLZDUROQ-UHFFFAOYSA-N
XLogP12.59
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds41
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.17
LogP ≤ 512.59
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

20-amino-19-[(18-octadecoxy-18-oxooctadecyl)amino]henicosanoic acid
CID 54136821
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
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472
octadecanoic acid;octyl octanoate
CID 160923684
6-octacosoxy-6-oxohexanoic acid
CID 154142951

Frequently Asked Questions

What is the IUPAC name of 18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid?
The IUPAC name of 18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid (CID 54423989) is 18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid.
What is the SMILES notation for 18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid?
The canonical SMILES for 18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid is CCCCCCCCOC(=O)CCCCCCCCCCCCCCCNC(CCCCCCCCCCCCCCCC(=O)O)C(C)N.
What is the InChIKey of 18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid?
The InChIKey is WCTWMFJLZDUROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H86N2O4/c1-3-4-5-6-29-34-39-49-43(48)37-32-27-23-19-15-11-8-12-16-20-24-28-33-38-45-41(40(2)44)35-30-25-21-17-13-9-7-10-14-18-22-26-31-36-42(46)47/h40-41,45H,3-39,44H2,1-2H3,(H,46,47).
What are the key properties of 18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid?
18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid has a molecular weight of 695.17 g/mol, XLogP of 12.59, 41 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 18-amino-17-[(16-octoxy-16-oxohexadecyl)amino]nonadecanoic acid is sourced from PubChem (CID 54423989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).