tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate

C75H159N6O10P — CID 71437403

IUPACtris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.O=P([O-])([O-])[O-]
InChIInChI=1S/3C25H52N2O2.H3O4P/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28;1-5(2,3)4/h3*28H,4-24H2,1-3H3;(H3,1,2,3,4)
InChIKeyABQHBQCCWBISPY-UHFFFAOYSA-N
MW1336.10 g/mol
LogP14.64
Rot. Bonds66

About tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate

tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate (PubChem CID 71437403) has the molecular formula C75H159N6O10P and a molecular weight of 1336.10 g/mol. Its IUPAC name is tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate.

Molecular Properties

Compound Nametris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
PubChem CID71437403
Molecular FormulaC75H159N6O10P
Molecular Weight1336.10 g/mol
Exact Mass1335.19
IUPAC Nametris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate
SMILESCCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.O=P([O-])([O-])[O-]
InChIInChI=1S/3C25H52N2O2.H3O4P/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28;1-5(2,3)4/h3*28H,4-24H2,1-3H3;(H3,1,2,3,4)
InChIKeyABQHBQCCWBISPY-UHFFFAOYSA-N
XLogP14.64
TPSA234.24 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds66
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.10
LogP ≤ 514.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium iodide
CID 141035948
sodium;hydride;2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium;phosphoric acid
CID 174778994
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
tris(3-(dodecanoylamino)propyl-(2-hydroxyethyl)-dimethylazanium);nitrate;sulfate
CID 139888846
3-(dodecanoylamino)propyl-dimethyl-tetradecylazanium chloride
CID 88804757
[6-(butylamino)-6-oxohexyl]-(3-hydroxypropyl)-dimethylazanium
CID 176700220
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
dimethyl-octadecyl-[4-oxo-4-[3-(trimethylazaniumyl)propylamino]butyl]azanium
CID 139878279

Frequently Asked Questions

What is the IUPAC name of tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate?
The IUPAC name of tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate (CID 71437403) is tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate.
What is the SMILES notation for tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate?
The canonical SMILES for tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate is CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCO.O=P([O-])([O-])[O-].
What is the InChIKey of tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate?
The InChIKey is ABQHBQCCWBISPY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H52N2O2.H3O4P/c3*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28;1-5(2,3)4/h3*28H,4-24H2,1-3H3;(H3,1,2,3,4).
What are the key properties of tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate?
tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate has a molecular weight of 1336.10 g/mol, XLogP of 14.64, 66 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-hydroxyethyl-dimethyl-[3-(octadecanoylamino)propyl]azanium);phosphate is sourced from PubChem (CID 71437403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).