(Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide

C48H92N2O2 — CID 149363238

IUPAC(Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CCCCCCCCCNCCCNC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C48H92N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-36-41-47(51)42-37-33-29-27-31-35-39-44-49-45-40-46-50-48(52)43-38-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49H,3-16,21-46H2,1-2H3,(H,50,52)/b19-17-,20-18-
InChIKeyYIHYVXSIWOTVBD-CLFAGFIQSA-N
MW729.28 g/mol
LogP14.85
Rot. Bonds44

About (Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide

(Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide (PubChem CID 149363238) has the molecular formula C48H92N2O2 and a molecular weight of 729.28 g/mol. Its IUPAC name is (Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide
PubChem CID149363238
Molecular FormulaC48H92N2O2
Molecular Weight729.28 g/mol
Exact Mass728.72
IUPAC Name(Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CCCCCCCCCNCCCNC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C48H92N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-36-41-47(51)42-37-33-29-27-31-35-39-44-49-45-40-46-50-48(52)43-38-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49H,3-16,21-46H2,1-2H3,(H,50,52)/b19-17-,20-18-
InChIKeyYIHYVXSIWOTVBD-CLFAGFIQSA-N
XLogP14.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.28
LogP ≤ 514.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[3-[4-[3-(5-oxotridecylamino)propylamino]butylamino]propylamino]propyl]nonanamide
CID 24992297
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-dodecyldocos-13-enamide
CID 87733981
(Z)-N-[3-[4-(3-aminopropylamino)butylamino]propyl]octadec-9-enamide
CID 10819608
(E)-N-[3-(4-aminobutylamino)propyl]octadec-9-enamide
CID 6366527

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide?
The IUPAC name of (Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide (CID 149363238) is (Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)CCCCCCCCCNCCCNC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide?
The InChIKey is YIHYVXSIWOTVBD-CLFAGFIQSA-N. The full InChI is InChI=1S/C48H92N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-36-41-47(51)42-37-33-29-27-31-35-39-44-49-45-40-46-50-48(52)43-38-34-30-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,49H,3-16,21-46H2,1-2H3,(H,50,52)/b19-17-,20-18-.
What are the key properties of (Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide?
(Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide has a molecular weight of 729.28 g/mol, XLogP of 14.85, 44 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-[[(Z)-10-oxoheptacos-18-enyl]amino]propyl]octadec-9-enamide is sourced from PubChem (CID 149363238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).