3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide

C26H55N3OS — CID 171492346

IUPAC3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCN(CCC)CCSCCN(C)C
InChIInChI=1S/C26H55N3OS/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-27-26(30)18-21-29(20-6-2)23-25-31-24-22-28(3)4/h5-25H2,1-4H3,(H,27,30)
InChIKeyUCXHJBISRSALHL-UHFFFAOYSA-N
MW457.81 g/mol
LogP6.20
Rot. Bonds24

About 3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide

3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide (PubChem CID 171492346) has the molecular formula C26H55N3OS and a molecular weight of 457.81 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide
PubChem CID171492346
Molecular FormulaC26H55N3OS
Molecular Weight457.81 g/mol
Exact Mass457.41
IUPAC Name3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCN(CCC)CCSCCN(C)C
InChIInChI=1S/C26H55N3OS/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-27-26(30)18-21-29(20-6-2)23-25-31-24-22-28(3)4/h5-25H2,1-4H3,(H,27,30)
InChIKeyUCXHJBISRSALHL-UHFFFAOYSA-N
XLogP6.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.81
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-[3-[bis[3-oxo-3-(undecylamino)propyl]amino]propyl-propylamino]ethyl-propylamino]propyl-[3-oxo-3-(undecylamino)propyl]amino]-N-undecylpropanamide
CID 168851386
3-[2-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-decylpropanamide
CID 118180367
3-[2-[bis[3-oxo-3-(tetradecylamino)propyl]amino]ethyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 46241399
3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
CID 58105724
3-[2-[2-[bis[3-(dodecylamino)-3-oxopropyl]amino]ethyl-[2-[[3-(dodecylamino)-3-oxopropyl]-[3-oxo-3-(tridecylamino)propyl]amino]ethyl]amino]ethyl-[3-(dodecylamino)-3-oxopropyl]amino]-N-dodecylpropanamide
CID 139468441
3-(dibutylamino)-N-dodecylpropanamide
CID 123574973
3-[2-[2-hydroxyethyl(propyl)amino]ethyl-[3-oxo-3-(pentadecylamino)propyl]amino]-N-pentadecylpropanamide
CID 58040549
3-[2-[bis(3-oxohexadecyl)amino]ethyl-propylamino]-N-dodecylpropanamide
CID 158009319
3-[bis[3-[3-(didodecylamino)propylamino]-3-oxopropyl]amino]-N-[3-(didodecylamino)propyl]propanamide
CID 174289694
4-(dimethylamino)-N-octadecylbutanamide
CID 126689670
N-[4-(dimethylamino)butyl]docosanamide
CID 87265167
3-[4-hydroxybutyl-[3-oxo-3-(tetradecylamino)propyl]amino]-N-tetradecylpropanamide
CID 58105445

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide?
The IUPAC name of 3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide (CID 171492346) is 3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide is CCCCCCCCCCCCCCNC(=O)CCN(CCC)CCSCCN(C)C.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide?
The InChIKey is UCXHJBISRSALHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H55N3OS/c1-5-7-8-9-10-11-12-13-14-15-16-17-19-27-26(30)18-21-29(20-6-2)23-25-31-24-22-28(3)4/h5-25H2,1-4H3,(H,27,30).
What are the key properties of 3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide?
3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide has a molecular weight of 457.81 g/mol, XLogP of 6.20, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethylsulfanyl]ethyl-propylamino]-N-tetradecylpropanamide is sourced from PubChem (CID 171492346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).