[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate

C50H95N3O6 — CID 176870516

IUPAC[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCC(O)CN(CC(O)CCCCOC(=O)C(CCCCCC)CCCCCCCC)CC(C)n1ccnc1
InChIInChI=1S/C50H95N3O6/c1-6-10-14-18-20-24-32-45(30-22-16-12-8-3)49(56)58-38-28-26-34-47(54)41-52(40-44(5)53-37-36-51-43-53)42-48(55)35-27-29-39-59-50(57)46(31-23-17-13-9-4)33-25-21-19-15-11-7-2/h36-37,43-48,54-55H,6-35,38-42H2,1-5H3
InChIKeyUEOSMHUZZXYEQU-UHFFFAOYSA-N
MW834.32 g/mol
LogP12.57
Rot. Bonds43

About [6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate

[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate (PubChem CID 176870516) has the molecular formula C50H95N3O6 and a molecular weight of 834.32 g/mol. Its IUPAC name is [6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate.

Molecular Properties

Compound Name[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
PubChem CID176870516
Molecular FormulaC50H95N3O6
Molecular Weight834.32 g/mol
Exact Mass833.72
IUPAC Name[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCC(O)CN(CC(O)CCCCOC(=O)C(CCCCCC)CCCCCCCC)CC(C)n1ccnc1
InChIInChI=1S/C50H95N3O6/c1-6-10-14-18-20-24-32-45(30-22-16-12-8-3)49(56)58-38-28-26-34-47(54)41-52(40-44(5)53-37-36-51-43-53)42-48(55)35-27-29-39-59-50(57)46(31-23-17-13-9-4)33-25-21-19-15-11-7-2/h36-37,43-48,54-55H,6-35,38-42H2,1-5H3
InChIKeyUEOSMHUZZXYEQU-UHFFFAOYSA-N
XLogP12.57
TPSA114.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds43
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.32
LogP ≤ 512.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate
CID 176870512
[(5S)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870374
[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870495
[(5R)-6-[[(2R)-6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(3-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870362
6-[2-hydroxytetradecyl(3-imidazol-1-ylpropyl)amino]hexyl 2-hexyldecanoate
CID 176870450
dodecyl 2-imidazol-1-ylpropanoate
CID 10063901
6-[2-imidazol-1-ylethyl(propyl)amino]hexyl 2-hexyldecanoate
CID 156751259
carbonic acid;1-nonan-2-ylimidazole
CID 175092771
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-methylamino]hexyl 2-hexyldecanoate
CID 168821403
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835

Frequently Asked Questions

What is the IUPAC name of [6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate?
The IUPAC name of [6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate (CID 176870516) is [6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate.
What is the SMILES notation for [6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate?
The canonical SMILES for [6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCC(O)CN(CC(O)CCCCOC(=O)C(CCCCCC)CCCCCCCC)CC(C)n1ccnc1.
What is the InChIKey of [6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate?
The InChIKey is UEOSMHUZZXYEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H95N3O6/c1-6-10-14-18-20-24-32-45(30-22-16-12-8-3)49(56)58-38-28-26-34-47(54)41-52(40-44(5)53-37-36-51-43-53)42-48(55)35-27-29-39-59-50(57)46(31-23-17-13-9-4)33-25-21-19-15-11-7-2/h36-37,43-48,54-55H,6-35,38-42H2,1-5H3.
What are the key properties of [6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate?
[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate has a molecular weight of 834.32 g/mol, XLogP of 12.57, 43 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate is sourced from PubChem (CID 176870516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).