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

C89H180N2O33P2Si2+2 — CID 162290667

IUPACdeuterium 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
SMILESCCCCCCCCCCCCOC(=O)C(C)(CC(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)CC(C)(CC(C)(C)C(=O)OCCC[Si](O)(O)O)C(=O)OCC(C)O.CCCCCCCCCCCCOC(=O)C(C)(CC(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)CC(C)(CC(C)(C)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OCC(C)O.O.[H][2H]
InChIInChI=1S/C46H90NO16PSi.C43H84NO16PSi.H2O.H2/c1-15-17-18-19-20-21-22-23-24-25-28-59-41(51)46(8,36-44(6,16-2)40(50)60-31-32-63-64(53,54)62-30-27-47(9,10)11)37-45(7,42(52)61-34-38(3)48)35-43(4,5)39(49)58-29-26-33-65(55-12,56-13)57-14;1-12-14-15-16-17-18-19-20-21-22-25-56-38(48)43(8,33-41(6,13-2)37(47)57-28-29-60-61(50,51)59-27-24-44(9,10)11)34-42(7,39(49)58-31-35(3)45)32-40(4,5)36(46)55-26-23-30-62(52,53)54;;/h38,48H,15-37H2,1-14H3;35,45,52-54H,12-34H2,1-11H3;1H2;1H/p+2/i;;;1+1
InChIKeyKIQJLYLOENMITF-SGNQUONSSA-P
MW1925.53 g/mol
LogP13.85
Rot. Bonds75

About 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

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 (PubChem CID 162290667) has the molecular formula C89H180N2O33P2Si2+2 and a molecular weight of 1925.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedeuterium 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
PubChem CID162290667
Molecular FormulaC89H180N2O33P2Si2+2
Molecular Weight1925.53 g/mol
Exact Mass1924.15
IUPAC Namedeuterium 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
SMILESCCCCCCCCCCCCOC(=O)C(C)(CC(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)CC(C)(CC(C)(C)C(=O)OCCC[Si](O)(O)O)C(=O)OCC(C)O.CCCCCCCCCCCCOC(=O)C(C)(CC(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)CC(C)(CC(C)(C)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OCC(C)O.O.[H][2H]
InChIInChI=1S/C46H90NO16PSi.C43H84NO16PSi.H2O.H2/c1-15-17-18-19-20-21-22-23-24-25-28-59-41(51)46(8,36-44(6,16-2)40(50)60-31-32-63-64(53,54)62-30-27-47(9,10)11)37-45(7,42(52)61-34-38(3)48)35-43(4,5)39(49)58-29-26-33-65(55-12,56-13)57-14;1-12-14-15-16-17-18-19-20-21-22-25-56-38(48)43(8,33-41(6,13-2)37(47)57-28-29-60-61(50,51)59-27-24-44(9,10)11)34-42(7,39(49)58-31-35(3)45)32-40(4,5)36(46)55-26-23-30-62(52,53)54;;/h38,48H,15-37H2,1-14H3;35,45,52-54H,12-34H2,1-11H3;1H2;1H/p+2/i;;;1+1
InChIKeyKIQJLYLOENMITF-SGNQUONSSA-P
XLogP13.85
TPSA482.26 Ų
H-Bond Donors7
H-Bond Acceptors30
Rotatable Bonds75
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001925.53
LogP ≤ 513.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1030

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'}

Analyze 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 with MolForge

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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;methane;hydrate
CID 157232794
2-[5-dodecoxycarbonyl-2-ethyl-8-(2-hydroxypropoxycarbonyl)-2,5,8,11-tetramethyl-11-(3-trimethoxysilylpropoxycarbonyl)tridecanoyl]oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59318676
2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59002362
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91261042
trimethyl-[3-[[2,2,4-trimethyl-4-(3-trimethoxysilylpropoxycarbonyl)hexanoyl]amino]propyl]azanium
CID 59805194
triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
2-[2-[4-[2-(3,4-dihydroxyphenyl)ethylcarbamoyl]-2-ethyl-2,4,6,6-tetramethyl-7-oxo-7-propoxyheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 146899453
2-[[(2S)-3-hexadecoxy-2-[(2R)-2-methylpentadecanoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102014690
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCOC(=O)C(C)(CC(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)CC(C)(CC(C)(C)C(=O)OCCC[Si](O)(O)O)C(=O)OCC(C)O.CCCCCCCCCCCCOC(=O)C(C)(CC(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)CC(C)(CC(C)(C)C(=O)OCCC[Si](OC)(OC)OC)C(=O)OCC(C)O.O.[H][2H].
What is the InChIKey of 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?
The InChIKey is KIQJLYLOENMITF-SGNQUONSSA-P. The full InChI is InChI=1S/C46H90NO16PSi.C43H84NO16PSi.H2O.H2/c1-15-17-18-19-20-21-22-23-24-25-28-59-41(51)46(8,36-44(6,16-2)40(50)60-31-32-63-64(53,54)62-30-27-47(9,10)11)37-45(7,42(52)61-34-38(3)48)35-43(4,5)39(49)58-29-26-33-65(55-12,56-13)57-14;1-12-14-15-16-17-18-19-20-21-22-25-56-38(48)43(8,33-41(6,13-2)37(47)57-28-29-60-61(50,51)59-27-24-44(9,10)11)34-42(7,39(49)58-31-35(3)45)32-40(4,5)36(46)55-26-23-30-62(52,53)54;;/h38,48H,15-37H2,1-14H3;35,45,52-54H,12-34H2,1-11H3;1H2;1H/p+2/i;;;1+1.
What are the key properties of 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?
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 has a molecular weight of 1925.53 g/mol, XLogP of 13.85, 75 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162290667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).