6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate

C53H105N3O4 — CID 177148800

IUPAC6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate
SMILES[H]/N=C(/OCCCCCCC1CN(CCCCCO)CC(CCCCCCOC(=O)C(CCCCCCC)CCCCCCC)N1)C(CCCCCCC)CCCCCCC
InChIInChI=1S/C53H105N3O4/c1-5-9-13-17-26-36-48(37-27-18-14-10-6-2)52(54)59-44-34-23-21-30-40-50-46-56(42-32-25-33-43-57)47-51(55-50)41-31-22-24-35-45-60-53(58)49(38-28-19-15-11-7-3)39-29-20-16-12-8-4/h48-51,54-55,57H,5-47H2,1-4H3/b54-52+
InChIKeyXXWNUWYBAYOANS-LTVAWKPISA-N
MW848.44 g/mol
LogP14.90
Rot. Bonds45

About 6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate

6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate (PubChem CID 177148800) has the molecular formula C53H105N3O4 and a molecular weight of 848.44 g/mol. Its IUPAC name is 6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate.

Molecular Properties

Compound Name6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate
PubChem CID177148800
Molecular FormulaC53H105N3O4
Molecular Weight848.44 g/mol
Exact Mass847.81
IUPAC Name6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate
SMILES[H]/N=C(/OCCCCCCC1CN(CCCCCO)CC(CCCCCCOC(=O)C(CCCCCCC)CCCCCCC)N1)C(CCCCCCC)CCCCCCC
InChIInChI=1S/C53H105N3O4/c1-5-9-13-17-26-36-48(37-27-18-14-10-6-2)52(54)59-44-34-23-21-30-40-50-46-56(42-32-25-33-43-57)47-51(55-50)41-31-22-24-35-45-60-53(58)49(38-28-19-15-11-7-3)39-29-20-16-12-8-4/h48-51,54-55,57H,5-47H2,1-4H3/b54-52+
InChIKeyXXWNUWYBAYOANS-LTVAWKPISA-N
XLogP14.90
TPSA94.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.44
LogP ≤ 514.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate 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

6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane
CID 177148751
3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol
CID 177148784
6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate
CID 176617188
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate
CID 167523511
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685
6-[4-hydroxybutyl-[6-(2-octyldodecanoyloxy)hexyl]amino]hexyl 2-nonyltridecanoate
CID 171760702
6-[6-(2-hexyloctanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 153283994
6-[6-[(2S)-2-hexyldecanoyl]oxyhexyl-(6-hydroxyhexyl)amino]hexyl 2-hexyldecanoate
CID 137396856
[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate
CID 171074034

Frequently Asked Questions

What is the IUPAC name of 6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate?
The IUPAC name of 6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate (CID 177148800) is 6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate.
What is the SMILES notation for 6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate?
The canonical SMILES for 6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate is [H]/N=C(/OCCCCCCC1CN(CCCCCO)CC(CCCCCCOC(=O)C(CCCCCCC)CCCCCCC)N1)C(CCCCCCC)CCCCCCC.
What is the InChIKey of 6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate?
The InChIKey is XXWNUWYBAYOANS-LTVAWKPISA-N. The full InChI is InChI=1S/C53H105N3O4/c1-5-9-13-17-26-36-48(37-27-18-14-10-6-2)52(54)59-44-34-23-21-30-40-50-46-56(42-32-25-33-43-57)47-51(55-50)41-31-22-24-35-45-60-53(58)49(38-28-19-15-11-7-3)39-29-20-16-12-8-4/h48-51,54-55,57H,5-47H2,1-4H3/b54-52+.
What are the key properties of 6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate?
6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate has a molecular weight of 848.44 g/mol, XLogP of 14.90, 45 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate is sourced from PubChem (CID 177148800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).