2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate

C50H101N3O5 — CID 171586114

IUPAC2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate
SMILESCCCCCCCCCCN(CCCCCCCCCC)CCOCCOC(=O)CCCCCCCCCN(CCCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C50H101N3O5/c1-6-9-12-15-18-23-28-33-41-52(42-34-29-24-19-16-13-10-7-2)45-46-56-47-48-57-49(54)38-32-27-22-21-26-31-36-44-53(58-50(55)39-37-40-51(4)5)43-35-30-25-20-17-14-11-8-3/h6-48H2,1-5H3
InChIKeyGOPRNEJIFSXTQY-UHFFFAOYSA-N
MW824.37 g/mol
LogP13.49
Rot. Bonds48

About 2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate

2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate (PubChem CID 171586114) has the molecular formula C50H101N3O5 and a molecular weight of 824.37 g/mol. Its IUPAC name is 2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate.

Molecular Properties

Compound Name2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate
PubChem CID171586114
Molecular FormulaC50H101N3O5
Molecular Weight824.37 g/mol
Exact Mass823.77
IUPAC Name2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate
SMILESCCCCCCCCCCN(CCCCCCCCCC)CCOCCOC(=O)CCCCCCCCCN(CCCCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C50H101N3O5/c1-6-9-12-15-18-23-28-33-41-52(42-34-29-24-19-16-13-10-7-2)45-46-56-47-48-57-49(54)38-32-27-22-21-26-31-36-44-53(58-50(55)39-37-40-51(4)5)43-35-30-25-20-17-14-11-8-3/h6-48H2,1-5H3
InChIKeyGOPRNEJIFSXTQY-UHFFFAOYSA-N
XLogP13.49
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.37
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]amino]decanoate
CID 167224227
(dihexylamino) 10-[[10-(dihexylamino)oxy-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate
CID 171586184
2-[2-[di(nonyl)amino]ethyl-nonylamino]ethyl tetradecanoate
CID 137363747
2-[2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethoxy]ethyl 3-(dimethylamino)propanoate
CID 176648446
2-[10-[2-chloroethyl(dodecyl)amino]decanoyloxy]ethyl 10-[2-(dimethylamino)ethyl-dodecylamino]decanoate
CID 171586145
2-(2-dotriacontanoyloxyethoxy)ethyl dotriacontanoate
CID 102240305
2-[2-(2-decanoyloxyethoxy)ethoxy]ethyl decanoate
CID 7787
2-[2-[2-(2-pentadecanoyloxyethoxy)ethoxy]ethoxy]ethyl pentadecanoate
CID 54361642
2-(2-heptadecanoyloxyethoxy)ethyl heptadecanoate
CID 102240292
2-[2-(dimethylamino)ethoxy]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 175136243
4-hexyldecyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-(4-hexyldecoxy)-8-oxooctyl]amino]octanoate
CID 168891963
4-pentylnonyl 8-[2-[2-(2-aminoethoxy)ethoxy]ethyl-[8-oxo-8-(4-pentylnonoxy)octyl]amino]octanoate
CID 168892108

Frequently Asked Questions

What is the IUPAC name of 2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate?
The IUPAC name of 2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate (CID 171586114) is 2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate.
What is the SMILES notation for 2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate?
The canonical SMILES for 2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate is CCCCCCCCCCN(CCCCCCCCCC)CCOCCOC(=O)CCCCCCCCCN(CCCCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of 2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate?
The InChIKey is GOPRNEJIFSXTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H101N3O5/c1-6-9-12-15-18-23-28-33-41-52(42-34-29-24-19-16-13-10-7-2)45-46-56-47-48-57-49(54)38-32-27-22-21-26-31-36-44-53(58-50(55)39-37-40-51(4)5)43-35-30-25-20-17-14-11-8-3/h6-48H2,1-5H3.
What are the key properties of 2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate?
2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate has a molecular weight of 824.37 g/mol, XLogP of 13.49, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(didecylamino)ethoxy]ethyl 10-[decyl-[4-(dimethylamino)butanoyloxy]amino]decanoate is sourced from PubChem (CID 171586114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).