tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate

C78H174N6O8P2 — CID 22362194

IUPACtris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate
SMILESCCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC.CCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC.CCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-]
InChIInChI=1S/3C26H58N2.2H3O4P/c3*1-7-13-21-27(11-5,22-14-8-2)25-19-17-18-20-26-28(12-6,23-15-9-3)24-16-10-4;2*1-5(2,3)4/h3*7-26H2,1-6H3;2*(H3,1,2,3,4)/q3*+2;;/p-6
InChIKeyXTJWLHPVYNPLIW-UHFFFAOYSA-H
MW1386.23 g/mol
LogP16.61
Rot. Bonds63

About tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate

tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate (PubChem CID 22362194) has the molecular formula C78H174N6O8P2 and a molecular weight of 1386.23 g/mol. Its IUPAC name is tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate.

Molecular Properties

Compound Nametris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate
PubChem CID22362194
Molecular FormulaC78H174N6O8P2
Molecular Weight1386.23 g/mol
Exact Mass1385.29
IUPAC Nametris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate
SMILESCCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC.CCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC.CCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-]
InChIInChI=1S/3C26H58N2.2H3O4P/c3*1-7-13-21-27(11-5,22-14-8-2)25-19-17-18-20-26-28(12-6,23-15-9-3)24-16-10-4;2*1-5(2,3)4/h3*7-26H2,1-6H3;2*(H3,1,2,3,4)/q3*+2;;/p-6
InChIKeyXTJWLHPVYNPLIW-UHFFFAOYSA-H
XLogP16.61
TPSA172.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds63
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001386.23
LogP ≤ 516.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

didecyl-ethyl-octylazanium
CID 172694602
ethenyl-dioxido-oxo-λ5-phosphane;bis(triethyl(hexacosyl)azanium)
CID 141082200
ethyl(trihexadecyl)azanium chloride
CID 19896250
dodecyl(triethyl)azanium;phosphoric acid
CID 87142595
tris(ethyl-hexyl-methyl-pentylazanium);phosphate
CID 175528872
dodecyl-[8-[dodecyl(diethyl)azaniumyl]octyl]-diethylazanium
CID 102081750
diethyl-di(pentadecyl)azanium
CID 14009104
diethyl-di(icosyl)azanium
CID 14009114
triethyl(tetradecyl)azanium
CID 28911
phosphoric acid;triethyl(pentyl)azanium
CID 87212013
tributyl(hexadecyl)azanium
CID 3083031
dibutyl(diheptyl)azanium
CID 87534229

Frequently Asked Questions

What is the IUPAC name of tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate?
The IUPAC name of tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate (CID 22362194) is tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate.
What is the SMILES notation for tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate?
The canonical SMILES for tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate is CCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC.CCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC.CCCC[N+](CC)(CCCC)CCCCCC[N+](CC)(CCCC)CCCC.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].
What is the InChIKey of tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate?
The InChIKey is XTJWLHPVYNPLIW-UHFFFAOYSA-H. The full InChI is InChI=1S/3C26H58N2.2H3O4P/c3*1-7-13-21-27(11-5,22-14-8-2)25-19-17-18-20-26-28(12-6,23-15-9-3)24-16-10-4;2*1-5(2,3)4/h3*7-26H2,1-6H3;2*(H3,1,2,3,4)/q3*+2;;/p-6.
What are the key properties of tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate?
tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate has a molecular weight of 1386.23 g/mol, XLogP of 16.61, 63 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate is sourced from PubChem (CID 22362194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).