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

C81H161N5O4 — CID 160647766

IUPAC6-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
SMILESCCCCCCCC/C=C/CCCCCCCCNC(=O)CCCCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CNCCC(=O)NCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C81H161N5O4/c1-5-9-13-17-21-25-29-33-35-37-39-41-45-49-53-59-68-83-80(89)66-58-57-65-78(87)76-85(71-61-55-51-47-43-31-27-23-19-15-11-7-3)73-63-64-74-86(72-62-56-52-48-44-32-28-24-20-16-12-8-4)77-79(88)75-82-70-67-81(90)84-69-60-54-50-46-42-40-38-36-34-30-26-22-18-14-10-6-2/h33-36,78-79,82,87-88H,5-32,37-77H2,1-4H3,(H,83,89)(H,84,90)/b35-33+,36-34+
InChIKeyHBYZFVUQBIYJTO-LBYUQGKWSA-N
MW1269.21 g/mol
LogP22.34
Rot. Bonds77

About 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

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 (PubChem CID 160647766) has the molecular formula C81H161N5O4 and a molecular weight of 1269.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID160647766
Molecular FormulaC81H161N5O4
Molecular Weight1269.21 g/mol
Exact Mass1268.25
IUPAC Name6-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
SMILESCCCCCCCC/C=C/CCCCCCCCNC(=O)CCCCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CNCCC(=O)NCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C81H161N5O4/c1-5-9-13-17-21-25-29-33-35-37-39-41-45-49-53-59-68-83-80(89)66-58-57-65-78(87)76-85(71-61-55-51-47-43-31-27-23-19-15-11-7-3)73-63-64-74-86(72-62-56-52-48-44-32-28-24-20-16-12-8-4)77-79(88)75-82-70-67-81(90)84-69-60-54-50-46-42-40-38-36-34-30-26-22-18-14-10-6-2/h33-36,78-79,82,87-88H,5-32,37-77H2,1-4H3,(H,83,89)(H,84,90)/b35-33+,36-34+
InChIKeyHBYZFVUQBIYJTO-LBYUQGKWSA-N
XLogP22.34
TPSA117.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds77
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001269.21
LogP ≤ 522.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[[2-hydroxy-3-[4-[2-hydroxybutyl(tetradecyl)amino]butyl-tetradecylamino]propyl]amino]-N-tetradecylpropanamide
CID 172562238
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
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
N-tetradecyloctadec-9-enamide
CID 90860718
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
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-hexyloctadec-9-enamide
CID 57210632
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-dodecyldocos-13-enamide
CID 87733981
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC/C=C/CCCCCCCCNC(=O)CCCCC(O)CN(CCCCCCCCCCCCCC)CCCCN(CCCCCCCCCCCCCC)CC(O)CNCCC(=O)NCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 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?
The InChIKey is HBYZFVUQBIYJTO-LBYUQGKWSA-N. The full InChI is InChI=1S/C81H161N5O4/c1-5-9-13-17-21-25-29-33-35-37-39-41-45-49-53-59-68-83-80(89)66-58-57-65-78(87)76-85(71-61-55-51-47-43-31-27-23-19-15-11-7-3)73-63-64-74-86(72-62-56-52-48-44-32-28-24-20-16-12-8-4)77-79(88)75-82-70-67-81(90)84-69-60-54-50-46-42-40-38-36-34-30-26-22-18-14-10-6-2/h33-36,78-79,82,87-88H,5-32,37-77H2,1-4H3,(H,83,89)(H,84,90)/b35-33+,36-34+.
What are the key properties of 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?
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 has a molecular weight of 1269.21 g/mol, XLogP of 22.34, 77 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160647766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).