dihydrogen phosphate;12-methoxyoctadecylazanium

C19H44NO5P — CID 157313670

IUPACdihydrogen phosphate;12-methoxyoctadecylazanium
SMILESCCCCCCC(CCCCCCCCCCC[NH3+])OC.O=P([O-])(O)O
InChIInChI=1S/C19H41NO.H3O4P/c1-3-4-5-13-16-19(21-2)17-14-11-9-7-6-8-10-12-15-18-20;1-5(2,3)4/h19H,3-18,20H2,1-2H3;(H3,1,2,3,4)
InChIKeyBDIKPLUBQVOLQU-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.55
Rot. Bonds17

About dihydrogen phosphate;12-methoxyoctadecylazanium

dihydrogen phosphate;12-methoxyoctadecylazanium (PubChem CID 157313670) has the molecular formula C19H44NO5P and a molecular weight of 397.54 g/mol. Its IUPAC name is dihydrogen phosphate;12-methoxyoctadecylazanium.

Molecular Properties

Compound Namedihydrogen phosphate;12-methoxyoctadecylazanium
PubChem CID157313670
Molecular FormulaC19H44NO5P
Molecular Weight397.54 g/mol
Exact Mass397.30
IUPAC Namedihydrogen phosphate;12-methoxyoctadecylazanium
SMILESCCCCCCC(CCCCCCCCCCC[NH3+])OC.O=P([O-])(O)O
InChIInChI=1S/C19H41NO.H3O4P/c1-3-4-5-13-16-19(21-2)17-14-11-9-7-6-8-10-12-15-18-20;1-5(2,3)4/h19H,3-18,20H2,1-2H3;(H3,1,2,3,4)
InChIKeyBDIKPLUBQVOLQU-UHFFFAOYSA-N
XLogP3.55
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihydrogen phosphate;12-methoxyoctadecylazanium?
The IUPAC name of dihydrogen phosphate;12-methoxyoctadecylazanium (CID 157313670) is dihydrogen phosphate;12-methoxyoctadecylazanium.
What is the SMILES notation for dihydrogen phosphate;12-methoxyoctadecylazanium?
The canonical SMILES for dihydrogen phosphate;12-methoxyoctadecylazanium is CCCCCCC(CCCCCCCCCCC[NH3+])OC.O=P([O-])(O)O.
What is the InChIKey of dihydrogen phosphate;12-methoxyoctadecylazanium?
The InChIKey is BDIKPLUBQVOLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO.H3O4P/c1-3-4-5-13-16-19(21-2)17-14-11-9-7-6-8-10-12-15-18-20;1-5(2,3)4/h19H,3-18,20H2,1-2H3;(H3,1,2,3,4).
What are the key properties of dihydrogen phosphate;12-methoxyoctadecylazanium?
dihydrogen phosphate;12-methoxyoctadecylazanium has a molecular weight of 397.54 g/mol, XLogP of 3.55, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dihydrogen phosphate;12-methoxyoctadecylazanium is sourced from PubChem (CID 157313670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).