dihydrogen phosphate;trimethyl(octadecyl)azanium

C21H48NO4P — CID 90034262

IUPACdihydrogen phosphate;trimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.O=P([O-])(O)O
InChIInChI=1S/C21H46N.H3O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5(2,3)4/h5-21H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyBLNZJMYQKJIEAW-UHFFFAOYSA-M
MW409.59 g/mol
LogP5.39
Rot. Bonds17

About dihydrogen phosphate;trimethyl(octadecyl)azanium

dihydrogen phosphate;trimethyl(octadecyl)azanium (PubChem CID 90034262) has the molecular formula C21H48NO4P and a molecular weight of 409.59 g/mol. Its IUPAC name is dihydrogen phosphate;trimethyl(octadecyl)azanium.

Molecular Properties

Compound Namedihydrogen phosphate;trimethyl(octadecyl)azanium
PubChem CID90034262
Molecular FormulaC21H48NO4P
Molecular Weight409.59 g/mol
Exact Mass409.33
IUPAC Namedihydrogen phosphate;trimethyl(octadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)C.O=P([O-])(O)O
InChIInChI=1S/C21H46N.H3O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5(2,3)4/h5-21H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1
InChIKeyBLNZJMYQKJIEAW-UHFFFAOYSA-M
XLogP5.39
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.59
LogP ≤ 55.39
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

tris(trimethyl(undecyl)azanium);phosphate
CID 175157194
tris(decyl(trimethyl)azanium);phosphate
CID 141403839
phosphoric acid;trimethyl(undecyl)azanium
CID 175157190
dihydrogen phosphate;dodecyl-dimethyl-nonylazanium
CID 122481275
decyl-dimethyl-octylazanium;dihydrogen phosphate
CID 122481601
diethyl-hexyl-methylazanium;dihydrogen phosphate
CID 173126530
bis(hexadecyl(trimethyl)azanium);carbonate
CID 15617077
bis(trimethyl(tetradecyl)azanium);carbonate
CID 118467100
butyl(trimethyl)azanium;phosphoric acid
CID 175165471
dihydrogen phosphate;ethyl-dimethyl-pentylazanium
CID 122482074
trimethyl(tetradecyl)azanium
CID 14251
trimethyl(nonatetracontyl)azanium
CID 118223275

Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;trimethyl(octadecyl)azanium?
The IUPAC name of dihydrogen phosphate;trimethyl(octadecyl)azanium (CID 90034262) is dihydrogen phosphate;trimethyl(octadecyl)azanium.
What is the SMILES notation for dihydrogen phosphate;trimethyl(octadecyl)azanium?
The canonical SMILES for dihydrogen phosphate;trimethyl(octadecyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)C.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;trimethyl(octadecyl)azanium?
The InChIKey is BLNZJMYQKJIEAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H46N.H3O4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;1-5(2,3)4/h5-21H2,1-4H3;(H3,1,2,3,4)/q+1;/p-1.
What are the key properties of dihydrogen phosphate;trimethyl(octadecyl)azanium?
dihydrogen phosphate;trimethyl(octadecyl)azanium has a molecular weight of 409.59 g/mol, XLogP of 5.39, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;trimethyl(octadecyl)azanium is sourced from PubChem (CID 90034262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).