heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate

C57H109N3O5 — CID 176870457

IUPACheptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCn1ccnc1)CCCC(O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C57H109N3O5/c1-5-9-13-17-22-28-40-54(41-29-23-18-14-10-6-2)64-56(62)44-32-26-21-27-33-47-59(48-34-35-49-60-51-46-58-52-60)50-37-39-53(61)38-36-45-57(63)65-55(42-30-24-19-15-11-7-3)43-31-25-20-16-12-8-4/h46,51-55,61H,5-45,47-50H2,1-4H3
InChIKeyYJAIQDRMAAKGMK-UHFFFAOYSA-N
MW916.51 g/mol
LogP16.44
Rot. Bonds51

About heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate

heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate (PubChem CID 176870457) has the molecular formula C57H109N3O5 and a molecular weight of 916.51 g/mol. Its IUPAC name is heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate
PubChem CID176870457
Molecular FormulaC57H109N3O5
Molecular Weight916.51 g/mol
Exact Mass915.84
IUPAC Nameheptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCn1ccnc1)CCCC(O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C57H109N3O5/c1-5-9-13-17-22-28-40-54(41-29-23-18-14-10-6-2)64-56(62)44-32-26-21-27-33-47-59(48-34-35-49-60-51-46-58-52-60)50-37-39-53(61)38-36-45-57(63)65-55(42-30-24-19-15-11-7-3)43-31-25-20-16-12-8-4/h46,51-55,61H,5-45,47-50H2,1-4H3
InChIKeyYJAIQDRMAAKGMK-UHFFFAOYSA-N
XLogP16.44
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds51
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.51
LogP ≤ 516.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate with MolForge

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Related Compounds

ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
(5S)-1-imidazol-1-yldecan-5-ol
CID 118890121
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
(5R)-10-imidazol-1-yldecan-5-ol
CID 118889895
3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 176869635
N,N-didecyl-10-[[10-(didecylamino)-10-oxodecyl]-(3-imidazol-1-ylpropyl)amino]decanamide
CID 168943789
[(8S)-hexadecan-8-yl] 8-[[(4S)-4-hydroxytetradecyl]-methylamino]octanoate
CID 142378810
N-(8-heptadecan-9-yloxyoctyl)-N-(3-imidazol-1-ylpropyl)nonan-1-amine
CID 146179962
(5R)-1-imidazol-1-ylnonan-5-ol
CID 118889923
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
[(Z)-non-2-enyl] 6-[3-imidazol-1-ylpropylsulfanylcarbonyl-(3-oxo-3-pentadecan-8-yloxypropyl)amino]hexanoate
CID 165381315

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate?
The IUPAC name of heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate (CID 176870457) is heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate.
What is the SMILES notation for heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate?
The canonical SMILES for heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCN(CCCCn1ccnc1)CCCC(O)CCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate?
The InChIKey is YJAIQDRMAAKGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H109N3O5/c1-5-9-13-17-22-28-40-54(41-29-23-18-14-10-6-2)64-56(62)44-32-26-21-27-33-47-59(48-34-35-49-60-51-46-58-52-60)50-37-39-53(61)38-36-45-57(63)65-55(42-30-24-19-15-11-7-3)43-31-25-20-16-12-8-4/h46,51-55,61H,5-45,47-50H2,1-4H3.
What are the key properties of heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate?
heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate has a molecular weight of 916.51 g/mol, XLogP of 16.44, 51 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(4-imidazol-1-ylbutyl)amino]-5-hydroxyoctanoate is sourced from PubChem (CID 176870457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).