dihydrogen phosphate;dodecyl-dimethyl-nonylazanium

C23H52NO4P — CID 122481275

IUPACdihydrogen phosphate;dodecyl-dimethyl-nonylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCC.O=P([O-])(O)O
InChIInChI=1S/C23H50N.H3O4P/c1-5-7-9-11-13-14-15-17-19-21-23-24(3,4)22-20-18-16-12-10-8-6-2;1-5(2,3)4/h5-23H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyVDDMFXOHTZDPCD-UHFFFAOYSA-M
MW437.65 g/mol
LogP6.17
Rot. Bonds19

About dihydrogen phosphate;dodecyl-dimethyl-nonylazanium

dihydrogen phosphate;dodecyl-dimethyl-nonylazanium (PubChem CID 122481275) has the molecular formula C23H52NO4P and a molecular weight of 437.65 g/mol. Its IUPAC name is dihydrogen phosphate;dodecyl-dimethyl-nonylazanium.

Molecular Properties

Compound Namedihydrogen phosphate;dodecyl-dimethyl-nonylazanium
PubChem CID122481275
Molecular FormulaC23H52NO4P
Molecular Weight437.65 g/mol
Exact Mass437.36
IUPAC Namedihydrogen phosphate;dodecyl-dimethyl-nonylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCCCCCC.O=P([O-])(O)O
InChIInChI=1S/C23H50N.H3O4P/c1-5-7-9-11-13-14-15-17-19-21-23-24(3,4)22-20-18-16-12-10-8-6-2;1-5(2,3)4/h5-23H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyVDDMFXOHTZDPCD-UHFFFAOYSA-M
XLogP6.17
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.65
LogP ≤ 56.17
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

decyl-dimethyl-octylazanium;dihydrogen phosphate
CID 122481601
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 dihydrogen phosphate;dodecyl-dimethyl-nonylazanium?
The IUPAC name of dihydrogen phosphate;dodecyl-dimethyl-nonylazanium (CID 122481275) is dihydrogen phosphate;dodecyl-dimethyl-nonylazanium.
What is the SMILES notation for dihydrogen phosphate;dodecyl-dimethyl-nonylazanium?
The canonical SMILES for dihydrogen phosphate;dodecyl-dimethyl-nonylazanium is CCCCCCCCCCCC[N+](C)(C)CCCCCCCCC.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;dodecyl-dimethyl-nonylazanium?
The InChIKey is VDDMFXOHTZDPCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H50N.H3O4P/c1-5-7-9-11-13-14-15-17-19-21-23-24(3,4)22-20-18-16-12-10-8-6-2;1-5(2,3)4/h5-23H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1.
What are the key properties of dihydrogen phosphate;dodecyl-dimethyl-nonylazanium?
dihydrogen phosphate;dodecyl-dimethyl-nonylazanium has a molecular weight of 437.65 g/mol, XLogP of 6.17, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;dodecyl-dimethyl-nonylazanium is sourced from PubChem (CID 122481275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).