heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate

C55H111N2O7P — CID 166006076

IUPACheptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOP(=O)(NCCCN(C)C)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C55H111N2O7P/c1-7-11-15-19-25-33-42-52(43-34-26-20-16-12-8-2)63-54(58)46-37-29-23-31-39-50-61-65(60,56-48-41-49-57(5)6)62-51-40-32-24-30-38-47-55(59)64-53(44-35-27-21-17-13-9-3)45-36-28-22-18-14-10-4/h52-53H,7-51H2,1-6H3,(H,56,60)
InChIKeyHFPCIUKAEGWJQG-UHFFFAOYSA-N
MW943.47 g/mol
LogP17.18
Rot. Bonds53

About heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate

heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate (PubChem CID 166006076) has the molecular formula C55H111N2O7P and a molecular weight of 943.47 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate
PubChem CID166006076
Molecular FormulaC55H111N2O7P
Molecular Weight943.47 g/mol
Exact Mass942.81
IUPAC Nameheptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOP(=O)(NCCCN(C)C)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C55H111N2O7P/c1-7-11-15-19-25-33-42-52(43-34-26-20-16-12-8-2)63-54(58)46-37-29-23-31-39-50-61-65(60,56-48-41-49-57(5)6)62-51-40-32-24-30-38-47-55(59)64-53(44-35-27-21-17-13-9-3)45-36-28-22-18-14-10-4/h52-53H,7-51H2,1-6H3,(H,56,60)
InChIKeyHFPCIUKAEGWJQG-UHFFFAOYSA-N
XLogP17.18
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds53
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.47
LogP ≤ 517.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

heptatriacontan-19-yl 4-(dimethylamino)butanoate
CID 56652029
heptadecan-9-yl 9-[3-(dimethylamino)propanoyloxy]hexadecanoate
CID 176786483
hentriacontan-16-yl 4-(dimethylamino)butanoate
CID 144641377
undecan-6-yl 5-[4-(dimethylamino)butanoyloxy]-9-pentadecan-8-yloxynonanoate
CID 166116653
heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate
CID 166927405
dodecyl 2-decyl-8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 175544449
[10-[4-(dimethylamino)butanoyloxy]-19-(2-hexyldecanoyloxy)nonadecyl] 2-hexyldecanoate
CID 130176902
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
nonyl 8-[4-(dimethylamino)butylcarbamoyl-(8-heptadecan-9-yloxy-8-oxooctyl)amino]octanoate
CID 146475436
octacosan-10-yl octadecanoate
CID 158256200
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate?
The IUPAC name of heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate (CID 166006076) is heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate?
The canonical SMILES for heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOP(=O)(NCCCN(C)C)OCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate?
The InChIKey is HFPCIUKAEGWJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H111N2O7P/c1-7-11-15-19-25-33-42-52(43-34-26-20-16-12-8-2)63-54(58)46-37-29-23-31-39-50-61-65(60,56-48-41-49-57(5)6)62-51-40-32-24-30-38-47-55(59)64-53(44-35-27-21-17-13-9-3)45-36-28-22-18-14-10-4/h52-53H,7-51H2,1-6H3,(H,56,60).
What are the key properties of heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate?
heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate has a molecular weight of 943.47 g/mol, XLogP of 17.18, 53 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate is sourced from PubChem (CID 166006076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).