pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate

C79H156N4O4 — CID 155177519

IUPACpentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate
SMILESC/C=C/CN(C/C=C/CCCCCCCCCCCCCCC)CC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CNC/C=C/C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C79H156N4O4/c1-6-11-16-20-24-28-32-36-37-38-39-43-47-49-53-57-67-81(66-15-10-5)75-78(85)76-83(69-59-55-51-46-42-35-31-27-23-19-14-9-4)71-61-60-70-82(68-58-54-50-45-41-34-30-26-22-18-13-8-3)74-77(84)73-80-65-63-64-79(86)87-72-62-56-52-48-44-40-33-29-25-21-17-12-7-2/h10,15,53,57,63-64,77-78,80,84-85H,6-9,11-14,16-52,54-56,58-62,65-76H2,1-5H3/b15-10+,57-53+,64-63+
InChIKeyBRGOREDSJWUZGB-ARLNNBESSA-N
MW1226.14 g/mol
LogP22.19
Rot. Bonds74

About pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate

pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate (PubChem CID 155177519) has the molecular formula C79H156N4O4 and a molecular weight of 1226.14 g/mol. Its IUPAC name is pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate.

Molecular Properties

Compound Namepentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate
PubChem CID155177519
Molecular FormulaC79H156N4O4
Molecular Weight1226.14 g/mol
Exact Mass1225.21
IUPAC Namepentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate
SMILESC/C=C/CN(C/C=C/CCCCCCCCCCCCCCC)CC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CNC/C=C/C(=O)OCCCCCCCCCCCCCCC
InChIInChI=1S/C79H156N4O4/c1-6-11-16-20-24-28-32-36-37-38-39-43-47-49-53-57-67-81(66-15-10-5)75-78(85)76-83(69-59-55-51-46-42-35-31-27-23-19-14-9-4)71-61-60-70-82(68-58-54-50-45-41-34-30-26-22-18-13-8-3)74-77(84)73-80-65-63-64-79(86)87-72-62-56-52-48-44-40-33-29-25-21-17-12-7-2/h10,15,53,57,63-64,77-78,80,84-85H,6-9,11-14,16-52,54-56,58-62,65-76H2,1-5H3/b15-10+,57-53+,64-63+
InChIKeyBRGOREDSJWUZGB-ARLNNBESSA-N
XLogP22.19
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds74
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001226.14
LogP ≤ 522.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentadecyl (E)-4-[[3-[4-[[3-[bis[(E)-4-oxo-4-pentadecoxybut-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate
CID 88529563
2-[heptyl(2-hydroxyhexyl)amino]ethyl (E)-but-2-enoate
CID 102116794
pentadecyl 4-[[3-[4-[[3-(dibutylamino)-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]butanoate
CID 166813931
2-[2-hydroxyhexyl(pentyl)amino]ethyl (E)-but-2-enoate
CID 102116780
bis[(E)-octadec-9-enyl] (E)-but-2-enedioate
CID 6436864
heptyl icos-2-enoate
CID 91580884
dodecyl octadec-2-enoate
CID 71338613
tetradecyl tetradec-2-enoate
CID 71404583
tetratriacontyl icos-2-enoate
CID 175935411
pentadecyl icos-2-enoate
CID 175935360
(E)-4-[[3-[4-[ethyl(tetradecyl)amino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enal
CID 155183661
pentadecyl 4-[[2-hydroxy-3-[pentadecyl-[4-(tetradecylamino)butyl]amino]propyl]-(4-oxo-4-pentadecoxybutyl)amino]butanoate
CID 146409419

Frequently Asked Questions

What is the IUPAC name of pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate?
The IUPAC name of pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate (CID 155177519) is pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate.
What is the SMILES notation for pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate?
The canonical SMILES for pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate is C/C=C/CN(C/C=C/CCCCCCCCCCCCCCC)CC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CNC/C=C/C(=O)OCCCCCCCCCCCCCCC.
What is the InChIKey of pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate?
The InChIKey is BRGOREDSJWUZGB-ARLNNBESSA-N. The full InChI is InChI=1S/C79H156N4O4/c1-6-11-16-20-24-28-32-36-37-38-39-43-47-49-53-57-67-81(66-15-10-5)75-78(85)76-83(69-59-55-51-46-42-35-31-27-23-19-14-9-4)71-61-60-70-82(68-58-54-50-45-41-34-30-26-22-18-13-8-3)74-77(84)73-80-65-63-64-79(86)87-72-62-56-52-48-44-40-33-29-25-21-17-12-7-2/h10,15,53,57,63-64,77-78,80,84-85H,6-9,11-14,16-52,54-56,58-62,65-76H2,1-5H3/b15-10+,57-53+,64-63+.
What are the key properties of pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate?
pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate has a molecular weight of 1226.14 g/mol, XLogP of 22.19, 74 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl (E)-4-[[3-[4-[[3-[[(E)-but-2-enyl]-[(E)-octadec-2-enyl]amino]-2-hydroxypropyl]-tetradecylamino]butyl-tetradecylamino]-2-hydroxypropyl]amino]but-2-enoate is sourced from PubChem (CID 155177519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).