sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid

C25H57N2NaO6P+ — CID 174778994

IUPACsodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.O=P(O)(O)O.[H-].[Na+]
InChIInChI=1S/C25H52N2O2.Na.H3O4P.H/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28;;1-5(2,3)4;/h28H,4-24H2,1-3H3;;(H3,1,2,3,4);/q;+1;;-1/p+1
InChIKeyLUJCELQNCHYWQA-UHFFFAOYSA-O
MW535.70 g/mol
LogP2.01
Rot. Bonds22

About sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid

sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid (PubChem CID 174778994) has the molecular formula C25H57N2NaO6P+ and a molecular weight of 535.70 g/mol. Its IUPAC name is sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid.

Molecular Properties

Compound Namesodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid
PubChem CID174778994
Molecular FormulaC25H57N2NaO6P+
Molecular Weight535.70 g/mol
Exact Mass535.38
IUPAC Namesodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.O=P(O)(O)O.[H-].[Na+]
InChIInChI=1S/C25H52N2O2.Na.H3O4P.H/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28;;1-5(2,3)4;/h28H,4-24H2,1-3H3;;(H3,1,2,3,4);/q;+1;;-1/p+1
InChIKeyLUJCELQNCHYWQA-UHFFFAOYSA-O
XLogP2.01
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.70
LogP ≤ 52.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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

tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
CID 71437403
2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
dimethyl-[3-(octadecanoylamino)propyl]-octadecylazanium
CID 22757067
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate
CID 139888846
[6-(butylamino)-6-oxohexyl]-(3-hydroxypropyl)-dimethylazanium
CID 176700220
N-(2-hydroxyethyl)hexadecanamide;phosphoric acid
CID 172708754
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
4-hydroxybutyl-methyl-bis[3-(octadecanoylamino)propyl]azanium chloride
CID 87792486
[3-[dimethyl-[3-(octadecanoylamino)propyl]azaniumyl]-2-hydroxypropyl]-(2-hydroxyethyl)-methyl-[3-(octadecanoylamino)propyl]azanium
CID 58382937

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid?
The IUPAC name of sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid (CID 174778994) is sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid.
What is the SMILES notation for sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid?
The canonical SMILES for sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid is CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.O=P(O)(O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid?
The InChIKey is LUJCELQNCHYWQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H52N2O2.Na.H3O4P.H/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28;;1-5(2,3)4;/h28H,4-24H2,1-3H3;;(H3,1,2,3,4);/q;+1;;-1/p+1.
What are the key properties of sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid?
sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid has a molecular weight of 535.70 g/mol, XLogP of 2.01, 22 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid is sourced from PubChem (CID 174778994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).