3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide

C56H116N4O3 — CID 172562238

IUPAC3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CC
InChIInChI=1S/C56H116N4O3/c1-5-9-12-15-18-21-24-27-30-33-36-39-45-58-56(63)44-46-57-51-55(62)53-60(48-41-38-35-32-29-26-23-20-17-14-11-7-3)50-43-42-49-59(52-54(61)8-4)47-40-37-34-31-28-25-22-19-16-13-10-6-2/h54-55,57,61-62H,5-53H2,1-4H3,(H,58,63)
InChIKeyZRHQGHZFZYVUOJ-UHFFFAOYSA-N
MW893.57 g/mol
LogP14.70
Rot. Bonds54

About 3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide

3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide (PubChem CID 172562238) has the molecular formula C56H116N4O3 and a molecular weight of 893.57 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide.

Molecular Properties

Compound Name3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide
PubChem CID172562238
Molecular FormulaC56H116N4O3
Molecular Weight893.57 g/mol
Exact Mass892.90
IUPAC Name3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide
SMILESCCCCCCCCCCCCCCNC(=O)CCNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CC
InChIInChI=1S/C56H116N4O3/c1-5-9-12-15-18-21-24-27-30-33-36-39-45-58-56(63)44-46-57-51-55(62)53-60(48-41-38-35-32-29-26-23-20-17-14-11-7-3)50-43-42-49-59(52-54(61)8-4)47-40-37-34-31-28-25-22-19-16-13-10-6-2/h54-55,57,61-62H,5-53H2,1-4H3,(H,58,63)
InChIKeyZRHQGHZFZYVUOJ-UHFFFAOYSA-N
XLogP14.70
TPSA88.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds54
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.57
LogP ≤ 514.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-7-[4-[[2-hydroxy-3-[[3-[[(E)-octadec-9-enyl]amino]-3-oxopropyl]amino]propyl]-tetradecylamino]butyl-tetradecylamino]-N-[(E)-octadec-9-enyl]heptanamide
CID 160647766
N-dodecyl-2-[[3-[4-[[3-[[2-(dodecylamino)-2-oxoethyl]-(2-oxopentadecyl)amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]acetamide
CID 138548472
N-[4-[bis(2-hydroxydodecyl)amino]butyl]-3-[4-[bis(2-hydroxydodecyl)amino]butyl-[3-[3-[bis(2-hydroxydodecyl)amino]propylamino]-3-oxopropyl]amino]propanamide
CID 176935587
N-dodecyl-2-[[2-hydroxy-3-[tetradecyl-[4-(tetradecylamino)butyl]amino]propyl]-(2-oxopentadecyl)amino]acetamide
CID 146409282
N'-[4-(dibutylamino)butyl]-N-dodecylbutanediamide
CID 146463199
3-[3-[bis[3-oxo-3-(tetradecylamino)propyl]amino]propylamino]-N-tetradecylpropanamide
CID 46240570
1-(dipentylamino)butan-2-ol
CID 21496903
dodecyl 4-[[3-[4-[[3-[(4-dodecoxy-4-oxobutyl)amino]-2-hydroxypropyl]-hexadecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 135234095
3-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[4-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propylamino]butyl]amino]-N-dodecylpropanamide;3-[3-[4-[3-[bis[3-(dodecylamino)-3-oxopropyl]amino]propyl-[3-(dodecylamino)-3-oxopropyl]amino]butylamino]propylamino]-N-dodecylpropanamide
CID 160695132
3-[3-[bis(2-hydroxyethyl)amino]propylamino]-N-hexadecylpropanamide
CID 58040536
3-(hexylamino)-N-tetradecylpropanamide
CID 58105395
pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 166813931

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide?
The IUPAC name of 3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide (CID 172562238) is 3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide.
What is the SMILES notation for 3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide?
The canonical SMILES for 3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide is CCCCCCCCCCCCCCNC(=O)CCNCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CC.
What is the InChIKey of 3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide?
The InChIKey is ZRHQGHZFZYVUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H116N4O3/c1-5-9-12-15-18-21-24-27-30-33-36-39-45-58-56(63)44-46-57-51-55(62)53-60(48-41-38-35-32-29-26-23-20-17-14-11-7-3)50-43-42-49-59(52-54(61)8-4)47-40-37-34-31-28-25-22-19-16-13-10-6-2/h54-55,57,61-62H,5-53H2,1-4H3,(H,58,63).
What are the key properties of 3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide?
3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide has a molecular weight of 893.57 g/mol, XLogP of 14.70, 54 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide is sourced from PubChem (CID 172562238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).