sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride

C40H85ClN4NaO8P+2 — CID 25119650

IUPACsodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)COP(=O)(O)OCC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCCCCC.[Cl-].[Na+]
InChIInChI=1S/C40H83N4O8P.ClH.Na/c1-7-9-11-13-15-17-19-21-23-27-39(47)41-29-25-31-43(3,4)33-37(45)35-51-53(49,50)52-36-38(46)34-44(5,6)32-26-30-42-40(48)28-24-22-20-18-16-14-12-10-8-2;;/h37-38,45-46H,7-36H2,1-6H3,(H-2,41,42,47,48,49,50);1H;/q;;+1/p+1
InChIKeyZQPHGSNOCAIACQ-UHFFFAOYSA-O
MW839.56 g/mol
LogP0.86
Rot. Bonds38

About sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride

sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride (PubChem CID 25119650) has the molecular formula C40H85ClN4NaO8P+2 and a molecular weight of 839.56 g/mol. Its IUPAC name is sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride.

Molecular Properties

Compound Namesodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride
PubChem CID25119650
Molecular FormulaC40H85ClN4NaO8P+2
Molecular Weight839.56 g/mol
Exact Mass838.57
IUPAC Namesodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride
SMILESCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)COP(=O)(O)OCC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCCCCC.[Cl-].[Na+]
InChIInChI=1S/C40H83N4O8P.ClH.Na/c1-7-9-11-13-15-17-19-21-23-27-39(47)41-29-25-31-43(3,4)33-37(45)35-51-53(49,50)52-36-38(46)34-44(5,6)32-26-30-42-40(48)28-24-22-20-18-16-14-12-10-8-2;;/h37-38,45-46H,7-36H2,1-6H3,(H-2,41,42,47,48,49,50);1H;/q;;+1/p+1
InChIKeyZQPHGSNOCAIACQ-UHFFFAOYSA-O
XLogP0.86
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500839.56
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride
CID 25119652
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
[(2S)-3-butoxy-2-hydroxypropyl]-dimethyl-[3-(tridecanoylamino)propyl]azanium
CID 89293221
[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium
CID 102402132
(2-hydroxy-3-octadecanoyloxypropyl)-dimethyl-[3-(octadecanoylamino)propyl]azanium
CID 3023154
2-(decanoylamino)ethyl 2,3-dihydroxypropyl hydrogen phosphate
CID 10215711
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
CID 58382937
sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid
CID 174778994
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
[3-[2-(heptanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptanoate
CID 165219747
[3-[2-(heptadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] heptacosanoate
CID 165215495

Frequently Asked Questions

What is the IUPAC name of sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride?
The IUPAC name of sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride (CID 25119650) is sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride.
What is the SMILES notation for sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride?
The canonical SMILES for sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride is CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)COP(=O)(O)OCC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCCCCC.[Cl-].[Na+].
What is the InChIKey of sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride?
The InChIKey is ZQPHGSNOCAIACQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H83N4O8P.ClH.Na/c1-7-9-11-13-15-17-19-21-23-27-39(47)41-29-25-31-43(3,4)33-37(45)35-51-53(49,50)52-36-38(46)34-44(5,6)32-26-30-42-40(48)28-24-22-20-18-16-14-12-10-8-2;;/h37-38,45-46H,7-36H2,1-6H3,(H-2,41,42,47,48,49,50);1H;/q;;+1/p+1.
What are the key properties of sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride?
sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride has a molecular weight of 839.56 g/mol, XLogP of 0.86, 38 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride is sourced from PubChem (CID 25119650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).