[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate

C55H106N2O5 — CID 168857855

IUPAC[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CCCCN(CCN(CCO)C1CCCCCC1)C1CCC1)COC(=O)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C55H106N2O5/c1-4-7-10-13-15-16-17-18-19-20-21-23-30-41-54(59)61-48-51(49-62-55(60)47-50(34-26-12-9-6-3)35-27-22-14-11-8-5-2)36-31-32-42-56(53-39-33-40-53)43-44-57(45-46-58)52-37-28-24-25-29-38-52/h50-53,58H,4-49H2,1-3H3
InChIKeyKRNZWNCJQPRDAH-UHFFFAOYSA-N
MW875.46 g/mol
LogP14.94
Rot. Bonds44

About [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate

[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate (PubChem CID 168857855) has the molecular formula C55H106N2O5 and a molecular weight of 875.46 g/mol. Its IUPAC name is [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate.

Molecular Properties

Compound Name[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
PubChem CID168857855
Molecular FormulaC55H106N2O5
Molecular Weight875.46 g/mol
Exact Mass874.81
IUPAC Name[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(CCCCN(CCN(CCO)C1CCCCCC1)C1CCC1)COC(=O)CC(CCCCCC)CCCCCCCC
InChIInChI=1S/C55H106N2O5/c1-4-7-10-13-15-16-17-18-19-20-21-23-30-41-54(59)61-48-51(49-62-55(60)47-50(34-26-12-9-6-3)35-27-22-14-11-8-5-2)36-31-32-42-56(53-39-33-40-53)43-44-57(45-46-58)52-37-28-24-25-29-38-52/h50-53,58H,4-49H2,1-3H3
InChIKeyKRNZWNCJQPRDAH-UHFFFAOYSA-N
XLogP14.94
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.46
LogP ≤ 514.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] 3-hexylundecanoate
CID 168857923
2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-octylundecanoyloxymethyl)hexyl] 3-octylundecanoate
CID 168857952
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
[6-[cyclobutyl(2-hydroxyethyl)amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 168858066
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
2-hexyldecyl 6-[3-[cyclobutyl(2-hydroxyethyl)amino]propanoyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773540
[6-[[4-(hydroxymethyl)cyclohexyl]-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 171770888
[6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367621

Frequently Asked Questions

What is the IUPAC name of [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate?
The IUPAC name of [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate (CID 168857855) is [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate.
What is the SMILES notation for [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate?
The canonical SMILES for [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate is CCCCCCCCCCCCCCCC(=O)OCC(CCCCN(CCN(CCO)C1CCCCCC1)C1CCC1)COC(=O)CC(CCCCCC)CCCCCCCC.
What is the InChIKey of [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate?
The InChIKey is KRNZWNCJQPRDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H106N2O5/c1-4-7-10-13-15-16-17-18-19-20-21-23-30-41-54(59)61-48-51(49-62-55(60)47-50(34-26-12-9-6-3)35-27-22-14-11-8-5-2)36-31-32-42-56(53-39-33-40-53)43-44-57(45-46-58)52-37-28-24-25-29-38-52/h50-53,58H,4-49H2,1-3H3.
What are the key properties of [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate?
[6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate has a molecular weight of 875.46 g/mol, XLogP of 14.94, 44 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[cyclobutyl-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl]amino]-2-(hexadecanoyloxymethyl)hexyl] 3-hexylundecanoate is sourced from PubChem (CID 168857855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).