2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate

C67H134N4O8 — CID 164962394

IUPAC2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CCO)C1CCCC1.NCCO.O=C1CCCC1.OCCNC1CCCC1
InChIInChI=1S/C53H104N2O5.C7H15NO.C5H8O.C2H7NO/c1-5-9-13-17-19-25-35-49(33-23-15-11-7-3)47-59-52(57)39-27-21-31-41-54(43-44-55(45-46-56)51-37-29-30-38-51)42-32-22-28-40-53(58)60-48-50(34-24-16-12-8-4)36-26-20-18-14-10-6-2;9-6-5-8-7-3-1-2-4-7;6-5-3-1-2-4-5;3-1-2-4/h49-51,56H,5-48H2,1-4H3;7-9H,1-6H2;1-4H2;4H,1-3H2
InChIKeyCABXLKYDRLWDIK-UHFFFAOYSA-N
MW1123.83 g/mol
LogP14.98
Rot. Bonds50

About 2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate

2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate (PubChem CID 164962394) has the molecular formula C67H134N4O8 and a molecular weight of 1123.83 g/mol. Its IUPAC name is 2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate.

Molecular Properties

Compound Name2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
PubChem CID164962394
Molecular FormulaC67H134N4O8
Molecular Weight1123.83 g/mol
Exact Mass1123.02
IUPAC Name2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CCO)C1CCCC1.NCCO.O=C1CCCC1.OCCNC1CCCC1
InChIInChI=1S/C53H104N2O5.C7H15NO.C5H8O.C2H7NO/c1-5-9-13-17-19-25-35-49(33-23-15-11-7-3)47-59-52(57)39-27-21-31-41-54(43-44-55(45-46-56)51-37-29-30-38-51)42-32-22-28-40-53(58)60-48-50(34-24-16-12-8-4)36-26-20-18-14-10-6-2;9-6-5-8-7-3-1-2-4-7;6-5-3-1-2-4-5;3-1-2-4/h49-51,56H,5-48H2,1-4H3;7-9H,1-6H2;1-4H2;4H,1-3H2
InChIKeyCABXLKYDRLWDIK-UHFFFAOYSA-N
XLogP14.98
TPSA174.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds50
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.83
LogP ≤ 514.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

2-hexyldodecyl 7-[2-[cyclobutyl(2-hydroxyethyl)amino]ethyl-[7-(2-hexyldodecoxy)-7-oxoheptyl]amino]heptanoate
CID 164773541
2-bromoethanol;cyclopropanamine;2-(cyclopropylamino)ethanol;2-hexyldecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate
CID 165079275
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
[6-[cyclooctyl-[2-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]ethyl]amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317589
undecyl 6-[2-[cyclopropyl(2-hydroxyethyl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773655
[6-[2-[cyclohexyl-[6-octanoyloxy-5-(octanoyloxymethyl)hexyl]amino]ethyl-(2-hydroxyethyl)amino]-2-(octanoyloxymethyl)hexyl] octanoate
CID 169317390
2-hexyldecyl 6-[cyclopentyl(2-hydroxyethyl)amino]hexanoate
CID 169317504
2-octyldecyl 6-[2-[2-hydroxyethyl(oxan-3-yl)amino]ethyl-[6-(2-octyldecoxy)-6-oxohexyl]amino]hexanoate
CID 164773544
2-hexyldecyl 7-[2-[cyclobutyl-[4-(dimethylamino)butyl]amino]ethyl-[7-(2-hexyldecoxy)-7-oxoheptyl]amino]heptanoate
CID 170609404
2-hexyldecyl 6-[2-[cyclohexyl(2-hydroxyethyl)amino]ethyl-(3-dodecoxy-2-hexoxypropyl)amino]hexanoate
CID 168858081
[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enyl] 6-[2-[cyclohexyl-[6-[(Z)-2-[(Z)-dec-4-enyl]dodec-6-enoxy]-6-oxohexyl]amino]ethyl-(2-hydroxyethyl)amino]hexanoate
CID 169317376

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The IUPAC name of 2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate (CID 164962394) is 2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate.
What is the SMILES notation for 2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The canonical SMILES for 2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCCCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CCO)C1CCCC1.NCCO.O=C1CCCC1.OCCNC1CCCC1.
What is the InChIKey of 2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
The InChIKey is CABXLKYDRLWDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H104N2O5.C7H15NO.C5H8O.C2H7NO/c1-5-9-13-17-19-25-35-49(33-23-15-11-7-3)47-59-52(57)39-27-21-31-41-54(43-44-55(45-46-56)51-37-29-30-38-51)42-32-22-28-40-53(58)60-48-50(34-24-16-12-8-4)36-26-20-18-14-10-6-2;9-6-5-8-7-3-1-2-4-7;6-5-3-1-2-4-5;3-1-2-4/h49-51,56H,5-48H2,1-4H3;7-9H,1-6H2;1-4H2;4H,1-3H2.
What are the key properties of 2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate?
2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate has a molecular weight of 1123.83 g/mol, XLogP of 14.98, 50 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;cyclopentanone;2-(cyclopentylamino)ethanol;2-hexyldecyl 6-[2-[cyclopentyl(2-hydroxyethyl)amino]ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]hexanoate is sourced from PubChem (CID 164962394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).