tris(decyl(trimethyl)azanium);phosphate

C39H90N3O4P — CID 141403839

IUPACtris(decyl(trimethyl)azanium);phosphate
SMILESCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCC[N+](C)(C)C.CCCCCCCCCC[N+](C)(C)C.O=P([O-])([O-])[O-]
InChIInChI=1S/3C13H30N.H3O4P/c3*1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-5(2,3)4/h3*5-13H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeySKERHYNOZAIUPL-UHFFFAOYSA-K
MW696.14 g/mol
LogP8.68
Rot. Bonds27

About tris(decyl(trimethyl)azanium);phosphate

tris(decyl(trimethyl)azanium);phosphate (PubChem CID 141403839) has the molecular formula C39H90N3O4P and a molecular weight of 696.14 g/mol. Its IUPAC name is tris(decyl(trimethyl)azanium);phosphate.

Molecular Properties

Compound Nametris(decyl(trimethyl)azanium);phosphate
PubChem CID141403839
Molecular FormulaC39H90N3O4P
Molecular Weight696.14 g/mol
Exact Mass695.67
IUPAC Nametris(decyl(trimethyl)azanium);phosphate
SMILESCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCC[N+](C)(C)C.CCCCCCCCCC[N+](C)(C)C.O=P([O-])([O-])[O-]
InChIInChI=1S/3C13H30N.H3O4P/c3*1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-5(2,3)4/h3*5-13H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeySKERHYNOZAIUPL-UHFFFAOYSA-K
XLogP8.68
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.14
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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(trimethyl(undecyl)azanium);phosphate
CID 175157194
dihydrogen phosphate;trimethyl(octadecyl)azanium
CID 90034262
phosphoric acid;trimethyl(undecyl)azanium
CID 175157190
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(pentatriacontyl)azanium
CID 118223294
trimethyl(nonatetracontyl)azanium
CID 118223275
tris(heptyl-dimethyl-nonylazanium);phosphate
CID 175158605
dimethyl(dioctadecyl)azanium phosphate
CID 22751703
dibutyl phosphate;hexadecyl(trimethyl)azanium
CID 19078841
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
bis(decyl(trimethyl)azanium);octyl phosphate
CID 170436231
hexadecyl(trimethyl)azanium hypobromite
CID 165160338

Frequently Asked Questions

What is the IUPAC name of tris(decyl(trimethyl)azanium);phosphate?
The IUPAC name of tris(decyl(trimethyl)azanium);phosphate (CID 141403839) is tris(decyl(trimethyl)azanium);phosphate.
What is the SMILES notation for tris(decyl(trimethyl)azanium);phosphate?
The canonical SMILES for tris(decyl(trimethyl)azanium);phosphate is CCCCCCCCCC[N+](C)(C)C.CCCCCCCCCC[N+](C)(C)C.CCCCCCCCCC[N+](C)(C)C.O=P([O-])([O-])[O-].
What is the InChIKey of tris(decyl(trimethyl)azanium);phosphate?
The InChIKey is SKERHYNOZAIUPL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C13H30N.H3O4P/c3*1-5-6-7-8-9-10-11-12-13-14(2,3)4;1-5(2,3)4/h3*5-13H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(decyl(trimethyl)azanium);phosphate?
tris(decyl(trimethyl)azanium);phosphate has a molecular weight of 696.14 g/mol, XLogP of 8.68, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(decyl(trimethyl)azanium);phosphate is sourced from PubChem (CID 141403839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).