decyl-dimethyl-octylazanium;dihydrogen phosphate

C20H46NO4P — CID 122481601

IUPACdecyl-dimethyl-octylazanium;dihydrogen phosphate
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCC.O=P([O-])(O)O
InChIInChI=1S/C20H44N.H3O4P/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2;1-5(2,3)4/h5-20H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyIXQKXZRLXMGIDO-UHFFFAOYSA-M
MW395.57 g/mol
LogP5.00
Rot. Bonds16

About decyl-dimethyl-octylazanium;dihydrogen phosphate

decyl-dimethyl-octylazanium;dihydrogen phosphate (PubChem CID 122481601) has the molecular formula C20H46NO4P and a molecular weight of 395.57 g/mol. Its IUPAC name is decyl-dimethyl-octylazanium;dihydrogen phosphate.

Molecular Properties

Compound Namedecyl-dimethyl-octylazanium;dihydrogen phosphate
PubChem CID122481601
Molecular FormulaC20H46NO4P
Molecular Weight395.57 g/mol
Exact Mass395.32
IUPAC Namedecyl-dimethyl-octylazanium;dihydrogen phosphate
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCC.O=P([O-])(O)O
InChIInChI=1S/C20H44N.H3O4P/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2;1-5(2,3)4/h5-20H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyIXQKXZRLXMGIDO-UHFFFAOYSA-M
XLogP5.00
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

dihydrogen phosphate;dodecyl-dimethyl-nonylazanium
CID 122481275
dimethyl(dioctadecyl)azanium phosphate
CID 22751703
tris(heptyl-dimethyl-nonylazanium);phosphate
CID 175158605
dihydrogen phosphate;ethyl-dimethyl-pentylazanium
CID 122482074
dihydrogen phosphate;trimethyl(octadecyl)azanium
CID 90034262
dimethyl-octyl-(3-phosphonopropyl)azanium
CID 146680043
diethyl-hexyl-methylazanium;dihydrogen phosphate
CID 173126530
dimethyl-octadecyl-(12-phosphonododecyl)azanium bromide
CID 135367903
dimethyl-octadecyl-(3-phosphonopropyl)azanium bromide
CID 118309777
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819

Frequently Asked Questions

What is the IUPAC name of decyl-dimethyl-octylazanium;dihydrogen phosphate?
The IUPAC name of decyl-dimethyl-octylazanium;dihydrogen phosphate (CID 122481601) is decyl-dimethyl-octylazanium;dihydrogen phosphate.
What is the SMILES notation for decyl-dimethyl-octylazanium;dihydrogen phosphate?
The canonical SMILES for decyl-dimethyl-octylazanium;dihydrogen phosphate is CCCCCCCCCC[N+](C)(C)CCCCCCCC.O=P([O-])(O)O.
What is the InChIKey of decyl-dimethyl-octylazanium;dihydrogen phosphate?
The InChIKey is IXQKXZRLXMGIDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44N.H3O4P/c1-5-7-9-11-13-14-16-18-20-21(3,4)19-17-15-12-10-8-6-2;1-5(2,3)4/h5-20H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1.
What are the key properties of decyl-dimethyl-octylazanium;dihydrogen phosphate?
decyl-dimethyl-octylazanium;dihydrogen phosphate has a molecular weight of 395.57 g/mol, XLogP of 5.00, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-dimethyl-octylazanium;dihydrogen phosphate is sourced from PubChem (CID 122481601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).