[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate

C57H111NO6 — CID 130176902

IUPAC[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCC(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C57H111NO6/c1-7-11-15-19-27-35-44-52(42-33-17-13-9-3)56(60)62-50-39-31-25-21-23-29-37-46-54(64-55(59)48-41-49-58(5)6)47-38-30-24-22-26-32-40-51-63-57(61)53(43-34-18-14-10-4)45-36-28-20-16-12-8-2/h52-54H,7-51H2,1-6H3
InChIKeyJKVAAKILHKKLNE-UHFFFAOYSA-N
MW906.52 g/mol
LogP17.24
Rot. Bonds51

About [10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate

[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate (PubChem CID 130176902) has the molecular formula C57H111NO6 and a molecular weight of 906.52 g/mol. Its IUPAC name is [10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
PubChem CID130176902
Molecular FormulaC57H111NO6
Molecular Weight906.52 g/mol
Exact Mass905.84
IUPAC Name[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCC(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C
InChIInChI=1S/C57H111NO6/c1-7-11-15-19-27-35-44-52(42-33-17-13-9-3)56(60)62-50-39-31-25-21-23-29-37-46-54(64-55(59)48-41-49-58(5)6)47-38-30-24-22-26-32-40-51-63-57(61)53(43-34-18-14-10-4)45-36-28-20-16-12-8-2/h52-54H,7-51H2,1-6H3
InChIKeyJKVAAKILHKKLNE-UHFFFAOYSA-N
XLogP17.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds51
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.52
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate 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

dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-octyldecanoate
CID 169320474
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylnonanoate
CID 169320422
2-[4-(dimethylamino)butanoyloxy]hexadecyl 2-octyldecanoate
CID 169320651
2-[4-(dimethylamino)butanoyloxy]tetradecyl 2-octyldecanoate
CID 169320472
2-[4-(dimethylamino)butanoyloxy]pentadecyl 2-heptylundecanoate
CID 169320589
heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
2-[4-(dimethylamino)butanoyloxy]tridecyl 2-butyldodecanoate
CID 169320626
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264
2-[6-(dimethylamino)hexanoyloxy]tridecyl 2-nonylundecanoate
CID 169320499

Frequently Asked Questions

What is the IUPAC name of [10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate?
The IUPAC name of [10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate (CID 130176902) is [10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate.
What is the SMILES notation for [10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate?
The canonical SMILES for [10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCCCCCCC(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate?
The InChIKey is JKVAAKILHKKLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H111NO6/c1-7-11-15-19-27-35-44-52(42-33-17-13-9-3)56(60)62-50-39-31-25-21-23-29-37-46-54(64-55(59)48-41-49-58(5)6)47-38-30-24-22-26-32-40-51-63-57(61)53(43-34-18-14-10-4)45-36-28-20-16-12-8-2/h52-54H,7-51H2,1-6H3.
What are the key properties of [10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate?
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate has a molecular weight of 906.52 g/mol, XLogP of 17.24, 51 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate is sourced from PubChem (CID 130176902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).