O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate

C49H97NO2S — CID 87968972

IUPACO-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=S)OC(CCCC)CCCCCCCCCCC(=O)NCCC
InChIInChI=1S/C49H97NO2S/c1-5-9-12-14-16-18-20-22-24-28-32-36-40-46(41-37-33-29-25-23-21-19-17-15-13-10-6-2)49(53)52-47(42-11-7-3)43-38-34-30-26-27-31-35-39-44-48(51)50-45-8-4/h46-47H,5-45H2,1-4H3,(H,50,51)
InChIKeyMVMJNNHLCMEIGW-UHFFFAOYSA-N
MW764.39 g/mol
LogP17.11
Rot. Bonds44

About O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate

O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate (PubChem CID 87968972) has the molecular formula C49H97NO2S and a molecular weight of 764.39 g/mol. Its IUPAC name is O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate.

Molecular Properties

Compound NameO-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate
PubChem CID87968972
Molecular FormulaC49H97NO2S
Molecular Weight764.39 g/mol
Exact Mass763.72
IUPAC NameO-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=S)OC(CCCC)CCCCCCCCCCC(=O)NCCC
InChIInChI=1S/C49H97NO2S/c1-5-9-12-14-16-18-20-22-24-28-32-36-40-46(41-37-33-29-25-23-21-19-17-15-13-10-6-2)49(53)52-47(42-11-7-3)43-38-34-30-26-27-31-35-39-44-48(51)50-45-8-4/h46-47H,5-45H2,1-4H3,(H,50,51)
InChIKeyMVMJNNHLCMEIGW-UHFFFAOYSA-N
XLogP17.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.39
LogP ≤ 517.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-propylheptanamide
CID 145289188
sodium;hydride;N-propyldodecanamide
CID 172999662
2-[2-(octadecanoylamino)ethyl]docosanoic acid
CID 23189077
N,N'-dipropyldecanediamide
CID 102239298
N-hexyl-6-methylheptanamide
CID 141197249
3-[9-(2,2,2-trifluoroacetyl)oxyhexadecanoylamino]propanoic acid
CID 45357437
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
2-ethyl-18-(octadecanoylamino)octadecanoic acid
CID 87557567
7-hydroxy-N-[2-(7-hydroxyoctadecanoylamino)ethyl]octadecanamide
CID 57266771
ethane;N-(3-methylbutyl)octadecanamide
CID 172601405
N-butyl-7-methyloctanamide
CID 154028337
undecan-5-yl hexanoate
CID 89466850

Frequently Asked Questions

What is the IUPAC name of O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate?
The IUPAC name of O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate (CID 87968972) is O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate.
What is the SMILES notation for O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate?
The canonical SMILES for O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=S)OC(CCCC)CCCCCCCCCCC(=O)NCCC.
What is the InChIKey of O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate?
The InChIKey is MVMJNNHLCMEIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97NO2S/c1-5-9-12-14-16-18-20-22-24-28-32-36-40-46(41-37-33-29-25-23-21-19-17-15-13-10-6-2)49(53)52-47(42-11-7-3)43-38-34-30-26-27-31-35-39-44-48(51)50-45-8-4/h46-47H,5-45H2,1-4H3,(H,50,51).
What are the key properties of O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate?
O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate has a molecular weight of 764.39 g/mol, XLogP of 17.11, 44 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[16-oxo-16-(propylamino)hexadecan-5-yl] 2-tetradecylhexadecanethioate is sourced from PubChem (CID 87968972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).