2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate

C53H105N3O3 — CID 170198617

IUPAC2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)CNC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)C1CCCC1
InChIInChI=1S/C53H105N3O3/c1-6-11-15-19-21-27-36-49(35-25-17-13-8-3)47-54-52(57)41-29-23-33-43-55(45-46-56(10-5)51-39-31-32-40-51)44-34-24-30-42-53(58)59-48-50(37-26-18-14-9-4)38-28-22-20-16-12-7-2/h49-51H,6-48H2,1-5H3,(H,54,57)
InChIKeyVIZOOGFVRVNNPK-UHFFFAOYSA-N
MW832.44 g/mol
LogP15.01
Rot. Bonds45

About 2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate

2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate (PubChem CID 170198617) has the molecular formula C53H105N3O3 and a molecular weight of 832.44 g/mol. Its IUPAC name is 2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate
PubChem CID170198617
Molecular FormulaC53H105N3O3
Molecular Weight832.44 g/mol
Exact Mass831.82
IUPAC Name2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)CNC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)C1CCCC1
InChIInChI=1S/C53H105N3O3/c1-6-11-15-19-21-27-36-49(35-25-17-13-8-3)47-54-52(57)41-29-23-33-43-55(45-46-56(10-5)51-39-31-32-40-51)44-34-24-30-42-53(58)59-48-50(37-26-18-14-9-4)38-28-22-20-16-12-7-2/h49-51H,6-48H2,1-5H3,(H,54,57)
InChIKeyVIZOOGFVRVNNPK-UHFFFAOYSA-N
XLogP15.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.44
LogP ≤ 515.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[cyclobutyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide
CID 170198532
[6-[cyclooctyl-[2-[[5-(2-hexyldecylamino)-5-oxopentyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367621
[6-[4-[cyclohexyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]butyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 170367496
methyl 6-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecylamino)-6-oxohexyl]amino]hexanoate
CID 167171967
6-[2-[cycloheptyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]-N-(2-hexyldecyl)hexanamide
CID 164773663
2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
[6-[cyclooctyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(3-hexylundecanoyloxymethyl)hexyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 169317480
[6-[cyclohexyl-[2-[[6-(2-hexyldecylamino)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]hexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 169317444
2-hexyldecyl 6-[2-[cyclohexyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317366
2-hexyldecyl 6-[2-[cycloheptyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317424
2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
CID 170609404
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate (CID 170198617) is 2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate is CCCCCCCCC(CCCCCC)CNC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)C1CCCC1.
What is the InChIKey of 2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate?
The InChIKey is VIZOOGFVRVNNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H105N3O3/c1-6-11-15-19-21-27-36-49(35-25-17-13-8-3)47-54-52(57)41-29-23-33-43-55(45-46-56(10-5)51-39-31-32-40-51)44-34-24-30-42-53(58)59-48-50(37-26-18-14-9-4)38-28-22-20-16-12-7-2/h49-51H,6-48H2,1-5H3,(H,54,57).
What are the key properties of 2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate?
2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate has a molecular weight of 832.44 g/mol, XLogP of 15.01, 45 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[2-[cyclopentyl(ethyl)amino]ethyl-[6-(2-hexyldecylamino)-6-oxohexyl]amino]hexanoate is sourced from PubChem (CID 170198617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).