2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate

C50H98NO16PSi — CID 59318676

IUPAC2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCOC(=O)C(C)(CCC(C)(CC)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)CCC(C)(CCC(C)(CC)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OCC(C)O
InChIInChI=1S/C50H98NO16PSi/c1-15-18-19-20-21-22-23-24-25-26-35-62-45(55)49(7,30-28-48(6,17-3)44(54)64-38-39-67-68(57,58)66-37-34-51(9,10)11)32-33-50(8,46(56)65-41-42(4)52)31-29-47(5,16-2)43(53)63-36-27-40-69(59-12,60-13)61-14/h42,52H,15-41H2,1-14H3
InChIKeyRVYBKKZBBCOWRV-UHFFFAOYSA-N
MW1028.38 g/mol
LogP9.12
Rot. Bonds43

About 2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate

2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 59318676) has the molecular formula C50H98NO16PSi and a molecular weight of 1028.38 g/mol. Its IUPAC name is 2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID59318676
Molecular FormulaC50H98NO16PSi
Molecular Weight1028.38 g/mol
Exact Mass1027.64
IUPAC Name2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCOC(=O)C(C)(CCC(C)(CC)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)CCC(C)(CCC(C)(CC)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OCC(C)O
InChIInChI=1S/C50H98NO16PSi/c1-15-18-19-20-21-22-23-24-25-26-35-62-45(55)49(7,30-28-48(6,17-3)44(54)64-38-39-67-68(57,58)66-37-34-51(9,10)11)32-33-50(8,46(56)65-41-42(4)52)31-29-47(5,16-2)43(53)63-36-27-40-69(59-12,60-13)61-14/h42,52H,15-41H2,1-14H3
InChIKeyRVYBKKZBBCOWRV-UHFFFAOYSA-N
XLogP9.12
TPSA211.71 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds43
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.38
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

deuterium monohydride;2-[2-[4-dodecoxycarbonyl-2-ethyl-6-(2-hydroxypropoxycarbonyl)-2,4,6,8,8-pentamethyl-9-oxo-9-(3-trihydroxysilylpropoxy)nonanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[2-[4-dodecoxycarbonyl-2-ethyl-6-(2-hydroxypropoxycarbonyl)-2,4,6,8,8-pentamethyl-9-oxo-9-(3-trimethoxysilylpropoxy)nonanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;hydrate
CID 162290667
deuterium monohydride;2-[2-[4-dodecoxycarbonyl-2-ethyl-6-(2-hydroxypropoxycarbonyl)-2,4,6,8,8-pentamethyl-9-oxo-9-(3-trihydroxysilylpropoxy)nonanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;2-[2-[4-dodecoxycarbonyl-2-ethyl-6-(2-hydroxypropoxycarbonyl)-2,4,6,8,8-pentamethyl-9-oxo-9-(3-trimethoxysilylpropoxy)nonanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;methane;hydrate
CID 157232794
2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59002362
[2-oxo-2-(3-trimethoxysilylpropoxy)ethyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11697048
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
(2-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
[2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88688023
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 155619215
(2-propanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165305155
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440

Frequently Asked Questions

What is the IUPAC name of 2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate (CID 59318676) is 2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCOC(=O)C(C)(CCC(C)(CC)C(=O)OCCOP(=O)([O-])OCC[N+](C)(C)C)CCC(C)(CCC(C)(CC)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OCC(C)O.
What is the InChIKey of 2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is RVYBKKZBBCOWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H98NO16PSi/c1-15-18-19-20-21-22-23-24-25-26-35-62-45(55)49(7,30-28-48(6,17-3)44(54)64-38-39-67-68(57,58)66-37-34-51(9,10)11)32-33-50(8,46(56)65-41-42(4)52)31-29-47(5,16-2)43(53)63-36-27-40-69(59-12,60-13)61-14/h42,52H,15-41H2,1-14H3.
What are the key properties of 2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate?
2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1028.38 g/mol, XLogP of 9.12, 43 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 59318676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).