tris(ethyl-hexyl-methyl-pentylazanium);phosphate

C42H96N3O4P — CID 175528872

IUPACtris(ethyl-hexyl-methyl-pentylazanium);phosphate
SMILESCCCCCC[N+](C)(CC)CCCCC.CCCCCC[N+](C)(CC)CCCCC.CCCCCC[N+](C)(CC)CCCCC.O=P([O-])([O-])[O-]
InChIInChI=1S/3C14H32N.H3O4P/c3*1-5-8-10-12-14-15(4,7-3)13-11-9-6-2;1-5(2,3)4/h3*5-14H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyXFCMZSXSWFHDDR-UHFFFAOYSA-K
MW738.22 g/mol
LogP9.85
Rot. Bonds30

About tris(ethyl-hexyl-methyl-pentylazanium);phosphate

tris(ethyl-hexyl-methyl-pentylazanium);phosphate (PubChem CID 175528872) has the molecular formula C42H96N3O4P and a molecular weight of 738.22 g/mol. Its IUPAC name is tris(ethyl-hexyl-methyl-pentylazanium);phosphate.

Molecular Properties

Compound Nametris(ethyl-hexyl-methyl-pentylazanium);phosphate
PubChem CID175528872
Molecular FormulaC42H96N3O4P
Molecular Weight738.22 g/mol
Exact Mass737.71
IUPAC Nametris(ethyl-hexyl-methyl-pentylazanium);phosphate
SMILESCCCCCC[N+](C)(CC)CCCCC.CCCCCC[N+](C)(CC)CCCCC.CCCCCC[N+](C)(CC)CCCCC.O=P([O-])([O-])[O-]
InChIInChI=1S/3C14H32N.H3O4P/c3*1-5-8-10-12-14-15(4,7-3)13-11-9-6-2;1-5(2,3)4/h3*5-14H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyXFCMZSXSWFHDDR-UHFFFAOYSA-K
XLogP9.85
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.22
LogP ≤ 59.85
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

diethyl-hexyl-methylazanium;dihydrogen phosphate
CID 173126530
ethyl-methyl-di(undecyl)azanium
CID 156729684
butyl-ethyl-methyl-pentylazanium
CID 87508333
dodecyl-diethyl-methylazanium
CID 14494908
tris(decyl(trimethyl)azanium);phosphate
CID 141403839
dimethyl(dioctadecyl)azanium phosphate
CID 22751703
tris(trimethyl(undecyl)azanium);phosphate
CID 175157194
dibutyl-ethyl-methylazanium;ethyl-hexyl-methyl-propylazanium
CID 87517181
tris(heptyl-dimethyl-nonylazanium);phosphate
CID 175158605
docosyl-diethyl-methylazanium chloride
CID 87975854
tris(dibutyl-[6-[dibutyl(ethyl)azaniumyl]hexyl]-ethylazanium) diphosphate
CID 22362194
ethyl-[17-(ethyl-methyl-propylazaniumyl)heptadecyl]-methyl-propylazanium
CID 15871992

Frequently Asked Questions

What is the IUPAC name of tris(ethyl-hexyl-methyl-pentylazanium);phosphate?
The IUPAC name of tris(ethyl-hexyl-methyl-pentylazanium);phosphate (CID 175528872) is tris(ethyl-hexyl-methyl-pentylazanium);phosphate.
What is the SMILES notation for tris(ethyl-hexyl-methyl-pentylazanium);phosphate?
The canonical SMILES for tris(ethyl-hexyl-methyl-pentylazanium);phosphate is CCCCCC[N+](C)(CC)CCCCC.CCCCCC[N+](C)(CC)CCCCC.CCCCCC[N+](C)(CC)CCCCC.O=P([O-])([O-])[O-].
What is the InChIKey of tris(ethyl-hexyl-methyl-pentylazanium);phosphate?
The InChIKey is XFCMZSXSWFHDDR-UHFFFAOYSA-K. The full InChI is InChI=1S/3C14H32N.H3O4P/c3*1-5-8-10-12-14-15(4,7-3)13-11-9-6-2;1-5(2,3)4/h3*5-14H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(ethyl-hexyl-methyl-pentylazanium);phosphate?
tris(ethyl-hexyl-methyl-pentylazanium);phosphate has a molecular weight of 738.22 g/mol, XLogP of 9.85, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(ethyl-hexyl-methyl-pentylazanium);phosphate is sourced from PubChem (CID 175528872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).