2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate

C97H196N6O11 — CID 164955273

IUPAC2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate
SMILESCCCCCCCC(=O)OCCN(CCO)CCN(CC)CC.CCCCCCCC(=O)OCCN(CCOC(=O)N(CCCCCC)CCCCCCCCCC(=O)OCC(CCCCCC)CCCCCC)CCN(CC)CC.CCCCCCNCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCC
InChIInChI=1S/C49H97N3O6.C30H61NO2.C18H38N2O3/c1-7-13-17-24-29-35-47(53)56-43-41-51(40-39-50(11-5)12-6)42-44-57-49(55)52(37-31-20-16-10-4)38-32-26-23-21-22-25-30-36-48(54)58-45-46(33-27-18-14-8-2)34-28-19-15-9-3;1-4-7-10-18-23-29(24-19-11-8-5-2)28-33-30(32)25-20-16-14-13-15-17-22-27-31-26-21-12-9-6-3;1-4-7-8-9-10-11-18(22)23-17-15-20(14-16-21)13-12-19(5-2)6-3/h46H,7-45H2,1-6H3;29,31H,4-28H2,1-3H3;21H,4-17H2,1-3H3
InChIKeyBBWLANQQUXKTIY-UHFFFAOYSA-N
MW1622.67 g/mol
LogP24.68
Rot. Bonds87

About 2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate

2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate (PubChem CID 164955273) has the molecular formula C97H196N6O11 and a molecular weight of 1622.67 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate
PubChem CID164955273
Molecular FormulaC97H196N6O11
Molecular Weight1622.67 g/mol
Exact Mass1621.50
IUPAC Name2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate
SMILESCCCCCCCC(=O)OCCN(CCO)CCN(CC)CC.CCCCCCCC(=O)OCCN(CCOC(=O)N(CCCCCC)CCCCCCCCCC(=O)OCC(CCCCCC)CCCCCC)CCN(CC)CC.CCCCCCNCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCC
InChIInChI=1S/C49H97N3O6.C30H61NO2.C18H38N2O3/c1-7-13-17-24-29-35-47(53)56-43-41-51(40-39-50(11-5)12-6)42-44-57-49(55)52(37-31-20-16-10-4)38-32-26-23-21-22-25-30-36-48(54)58-45-46(33-27-18-14-8-2)34-28-19-15-9-3;1-4-7-10-18-23-29(24-19-11-8-5-2)28-33-30(32)25-20-16-14-13-15-17-22-27-31-26-21-12-9-6-3;1-4-7-8-9-10-11-18(22)23-17-15-20(14-16-21)13-12-19(5-2)6-3/h46H,7-45H2,1-6H3;29,31H,4-28H2,1-3H3;21H,4-17H2,1-3H3
InChIKeyBBWLANQQUXKTIY-UHFFFAOYSA-N
XLogP24.68
TPSA179.96 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds87
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001622.67
LogP ≤ 524.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate with MolForge

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Related Compounds

2-pentylheptyl 6-[2-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[2-[octyl-[6-oxo-6-(2-pentylheptoxy)hexyl]carbamoyl]oxyethyl]amino]ethoxycarbonyl-octylamino]hexanoate
CID 177165289
2-pentylheptyl 6-[2-[3-(diethylamino)propyl-[2-[[6-oxo-6-(2-pentylheptoxy)hexyl]-propylcarbamoyl]oxyethyl]amino]ethoxycarbonyl-propylamino]hexanoate
CID 177165295
6-[2-hydroxyethyl-[3-[[6-(2-octyldecoxy)-6-oxohexyl]amino]propyl]amino]hexanoic acid
CID 175392355
2-pentylheptyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420927
2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420928
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 10-[2-[3-(diethylamino)propyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 164717377
2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-butyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;octanoic acid
CID 162111681
2-butyloctyl 5-[2-[2-decanoyloxyethyl-[2-(diethylamino)ethyl]amino]ethoxycarbonyloxy]undecanoate;2-butyloctyl 5-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]undecanoate;decanoic acid
CID 165018686
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[3-[ethyl(2-hydroxyethyl)amino]propyl]amino]hexanoate
CID 171073956
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
CID 153372689
2-octyldecyl 7-(2-hydroxyethylamino)heptanoate
CID 169317647

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate?
The IUPAC name of 2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate (CID 164955273) is 2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate.
What is the SMILES notation for 2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate?
The canonical SMILES for 2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate is CCCCCCCC(=O)OCCN(CCO)CCN(CC)CC.CCCCCCCC(=O)OCCN(CCOC(=O)N(CCCCCC)CCCCCCCCCC(=O)OCC(CCCCCC)CCCCCC)CCN(CC)CC.CCCCCCNCCCCCCCCCC(=O)OCC(CCCCCC)CCCCCC.
What is the InChIKey of 2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate?
The InChIKey is BBWLANQQUXKTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H97N3O6.C30H61NO2.C18H38N2O3/c1-7-13-17-24-29-35-47(53)56-43-41-51(40-39-50(11-5)12-6)42-44-57-49(55)52(37-31-20-16-10-4)38-32-26-23-21-22-25-30-36-48(54)58-45-46(33-27-18-14-8-2)34-28-19-15-9-3;1-4-7-10-18-23-29(24-19-11-8-5-2)28-33-30(32)25-20-16-14-13-15-17-22-27-31-26-21-12-9-6-3;1-4-7-8-9-10-11-18(22)23-17-15-20(14-16-21)13-12-19(5-2)6-3/h46H,7-45H2,1-6H3;29,31H,4-28H2,1-3H3;21H,4-17H2,1-3H3.
What are the key properties of 2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate?
2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate has a molecular weight of 1622.67 g/mol, XLogP of 24.68, 87 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethyl octanoate;2-hexyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyl-hexylamino]decanoate;2-hexyloctyl 10-(hexylamino)decanoate is sourced from PubChem (CID 164955273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).