2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate

C50H98N2O7 — CID 153372689

IUPAC2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)CC
InChIInChI=1S/C50H98N2O7/c1-7-13-17-21-23-24-25-27-31-37-48(53)56-43-41-52(40-39-51(11-5)12-6)42-44-57-50(55)59-47(35-30-20-16-10-4)36-32-38-49(54)58-45-46(33-28-19-15-9-3)34-29-26-22-18-14-8-2/h46-47H,7-45H2,1-6H3
InChIKeyXNDXZNBHMVVIPS-UHFFFAOYSA-N
MW839.34 g/mol
LogP13.64
Rot. Bonds45

About 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate

2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate (PubChem CID 153372689) has the molecular formula C50H98N2O7 and a molecular weight of 839.34 g/mol. Its IUPAC name is 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate.

Molecular Properties

Compound Name2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
PubChem CID153372689
Molecular FormulaC50H98N2O7
Molecular Weight839.34 g/mol
Exact Mass838.74
IUPAC Name2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)CC
InChIInChI=1S/C50H98N2O7/c1-7-13-17-21-23-24-25-27-31-37-48(53)56-43-41-52(40-39-51(11-5)12-6)42-44-57-50(55)59-47(35-30-20-16-10-4)36-32-38-49(54)58-45-46(33-28-19-15-9-3)34-29-26-22-18-14-8-2/h46-47H,7-45H2,1-6H3
InChIKeyXNDXZNBHMVVIPS-UHFFFAOYSA-N
XLogP13.64
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds45
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.34
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-[2-[16-(2-hexyldecoxy)-16-oxohexadecan-7-yl]oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]hexadecanoate
CID 166099240
2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-pentylheptyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-nonanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;3-pentyloctyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate
CID 162093456
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl (Z)-octadec-9-enoate
CID 153372673
2-pentylheptyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420927
2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-(2-octanoyloxyethyl)amino]ethoxycarbonyloxy]hexadecanoate;2-hexyldecyl 10-[2-[2-(diethylamino)ethyl-propylamino]ethoxycarbonyloxy]hexadecanoate;nonan-2-one
CID 161337439
2-butyloctyl 11-[2-[2-(diethylamino)ethyl-(2-hydroxyethyl)amino]ethoxycarbonyloxy]heptadecanoate
CID 175420928
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 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
diheptyl 5-[2-[2-(diethylamino)ethyl-[2-(1,9-diheptoxy-1,9-dioxononan-5-yl)oxycarbonyloxyethyl]amino]ethoxycarbonyloxy]nonanedioate
CID 166099225
2-butyloctyl 6-[2-[2-(diethylamino)ethyl-propan-2-ylamino]ethoxycarbonyloxy]decanoate
CID 164717373
2-pentylheptyl 5-[3-[2-[ethyl(4-hydroxybutyl)amino]ethyl-[3-[1-oxo-1-(2-pentylheptoxy)undecan-5-yl]oxycarbonyloxypropyl]amino]propoxycarbonyloxy]undecanoate
CID 177165232

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate?
The IUPAC name of 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate (CID 153372689) is 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate.
What is the SMILES notation for 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate?
The canonical SMILES for 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate is CCCCCCCCCCCC(=O)OCCN(CCOC(=O)OC(CCCCCC)CCCC(=O)OCC(CCCCCC)CCCCCCCC)CCN(CC)CC.
What is the InChIKey of 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate?
The InChIKey is XNDXZNBHMVVIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98N2O7/c1-7-13-17-21-23-24-25-27-31-37-48(53)56-43-41-52(40-39-51(11-5)12-6)42-44-57-50(55)59-47(35-30-20-16-10-4)36-32-38-49(54)58-45-46(33-28-19-15-9-3)34-29-26-22-18-14-8-2/h46-47H,7-45H2,1-6H3.
What are the key properties of 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate?
2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate has a molecular weight of 839.34 g/mol, XLogP of 13.64, 45 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diethylamino)ethyl-[2-[1-(2-hexyldecoxy)-1-oxoundecan-5-yl]oxycarbonyloxyethyl]amino]ethyl dodecanoate is sourced from PubChem (CID 153372689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).