[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate

C50H100N2O5 — CID 171074007

IUPAC[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCN(CC)CC)CC(O)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C50H100N2O5/c1-7-13-17-21-23-27-35-46(34-26-19-15-9-3)45-57-49(54)39-30-25-32-40-52(42-41-51(11-5)12-6)44-48(53)38-31-33-43-56-50(55)47(36-28-20-16-10-4)37-29-24-22-18-14-8-2/h46-48,53H,7-45H2,1-6H3
InChIKeyUWZHDCCCZAQXPW-UHFFFAOYSA-N
MW809.36 g/mol
LogP13.48
Rot. Bonds45

About [6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate

[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate (PubChem CID 171074007) has the molecular formula C50H100N2O5 and a molecular weight of 809.36 g/mol. Its IUPAC name is [6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate
PubChem CID171074007
Molecular FormulaC50H100N2O5
Molecular Weight809.36 g/mol
Exact Mass808.76
IUPAC Name[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCN(CC)CC)CC(O)CCCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C50H100N2O5/c1-7-13-17-21-23-27-35-46(34-26-19-15-9-3)45-57-49(54)39-30-25-32-40-52(42-41-51(11-5)12-6)44-48(53)38-31-33-43-56-50(55)47(36-28-20-16-10-4)37-29-24-22-18-14-8-2/h46-48,53H,7-45H2,1-6H3
InChIKeyUWZHDCCCZAQXPW-UHFFFAOYSA-N
XLogP13.48
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds45
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.36
LogP ≤ 513.48
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

3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate
CID 171073868
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
CID 171074049
2-[[3-[5-chloropentyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-2-hydroxypropyl]amino]ethyl 2-hexyldecanoate
CID 171074052
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
CID 168858065
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
4-butylnonyl 8-[2-(diethylamino)ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 176630385
[5-[3-aminopropyl-[4-[3-aminopropyl-[5-(2-hexyldecanoyloxy)-2-hydroxypentyl]amino]butyl]amino]-4-hydroxypentyl] 2-hexyldecanoate
CID 172572378
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
CID 174324526
3-hexylnonyl 8-[3-hydroxypropyl(2-hydroxytetradecyl)amino]octanoate
CID 171564238
3-pentyldecyl 6-hydroxy-7-[5-hydroxypentyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 171564266
[7-[(5-dodecanoyloxy-2-hydroxypentyl)-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]-6-hydroxyheptyl] 2-octyldecanoate
CID 171814728

Frequently Asked Questions

What is the IUPAC name of [6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate?
The IUPAC name of [6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate (CID 171074007) is [6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate.
What is the SMILES notation for [6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate?
The canonical SMILES for [6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)COC(=O)CCCCCN(CCN(CC)CC)CC(O)CCCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of [6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate?
The InChIKey is UWZHDCCCZAQXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100N2O5/c1-7-13-17-21-23-27-35-46(34-26-19-15-9-3)45-57-49(54)39-30-25-32-40-52(42-41-51(11-5)12-6)44-48(53)38-31-33-43-56-50(55)47(36-28-20-16-10-4)37-29-24-22-18-14-8-2/h46-48,53H,7-45H2,1-6H3.
What are the key properties of [6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate?
[6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate has a molecular weight of 809.36 g/mol, XLogP of 13.48, 45 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(diethylamino)ethyl-[6-(2-hexyldecoxy)-6-oxohexyl]amino]-5-hydroxyhexyl] 2-hexyldecanoate is sourced from PubChem (CID 171074007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).