sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride

C44H93ClN4NaO8P+2 — CID 25119652

IUPACsodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride
SMILESCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)COP(=O)(O)OCC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCC.[Cl-].[Na+]
InChIInChI=1S/C44H91N4O8P.ClH.Na/c1-7-9-11-13-15-17-19-21-23-25-27-31-43(51)45-33-29-35-47(3,4)37-41(49)39-55-57(53,54)56-40-42(50)38-48(5,6)36-30-34-46-44(52)32-28-26-24-22-20-18-16-14-12-10-8-2;;/h41-42,49-50H,7-40H2,1-6H3,(H-2,45,46,51,52,53,54);1H;/q;;+1/p+1
InChIKeyOXIABUSGRSJQJZ-UHFFFAOYSA-O
MW895.66 g/mol
LogP2.42
Rot. Bonds42

About sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride

sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride (PubChem CID 25119652) has the molecular formula C44H93ClN4NaO8P+2 and a molecular weight of 895.66 g/mol. Its IUPAC name is sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride.

Molecular Properties

Compound Namesodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride
PubChem CID25119652
Molecular FormulaC44H93ClN4NaO8P+2
Molecular Weight895.66 g/mol
Exact Mass894.63
IUPAC Namesodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride
SMILESCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)COP(=O)(O)OCC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCC.[Cl-].[Na+]
InChIInChI=1S/C44H91N4O8P.ClH.Na/c1-7-9-11-13-15-17-19-21-23-25-27-31-43(51)45-33-29-35-47(3,4)37-41(49)39-55-57(53,54)56-40-42(50)38-48(5,6)36-30-34-46-44(52)32-28-26-24-22-20-18-16-14-12-10-8-2;;/h41-42,49-50H,7-40H2,1-6H3,(H-2,45,46,51,52,53,54);1H;/q;;+1/p+1
InChIKeyOXIABUSGRSJQJZ-UHFFFAOYSA-O
XLogP2.42
TPSA154.42 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds42
Heavy Atoms59
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500895.66
LogP ≤ 52.42
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'}

Analyze sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride with MolForge

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Related Compounds

sodium;3-(dodecanoylamino)propyl-[3-[[3-[3-(dodecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethylazanium;chloride
CID 25119650
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-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride?
The IUPAC name of sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride (CID 25119652) is sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride.
What is the SMILES notation for sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride?
The canonical SMILES for sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride is CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(O)COP(=O)(O)OCC(O)C[N+](C)(C)CCCNC(=O)CCCCCCCCCCCCC.[Cl-].[Na+].
What is the InChIKey of sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride?
The InChIKey is OXIABUSGRSJQJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H91N4O8P.ClH.Na/c1-7-9-11-13-15-17-19-21-23-25-27-31-43(51)45-33-29-35-47(3,4)37-41(49)39-55-57(53,54)56-40-42(50)38-48(5,6)36-30-34-46-44(52)32-28-26-24-22-20-18-16-14-12-10-8-2;;/h41-42,49-50H,7-40H2,1-6H3,(H-2,45,46,51,52,53,54);1H;/q;;+1/p+1.
What are the key properties of sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride?
sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride has a molecular weight of 895.66 g/mol, XLogP of 2.42, 42 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[3-[[3-[dimethyl-[3-(tetradecanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl]-dimethyl-[3-(tetradecanoylamino)propyl]azanium;chloride is sourced from PubChem (CID 25119652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).