hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium

C21H48NO5P — CID 173035540

IUPAChexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])O.C[N+](C)(C)CCO
InChIInChI=1S/C16H35O4P.C5H14NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-6(2,3)4-5-7/h2-16H2,1H3,(H2,17,18,19);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyWCXIXPHPFUMLTI-UHFFFAOYSA-M
MW425.59 g/mol
LogP4.63
Rot. Bonds18

About hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium

hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium (PubChem CID 173035540) has the molecular formula C21H48NO5P and a molecular weight of 425.59 g/mol. Its IUPAC name is hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

Compound Namehexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
PubChem CID173035540
Molecular FormulaC21H48NO5P
Molecular Weight425.59 g/mol
Exact Mass425.33
IUPAC Namehexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])O.C[N+](C)(C)CCO
InChIInChI=1S/C16H35O4P.C5H14NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-6(2,3)4-5-7/h2-16H2,1H3,(H2,17,18,19);7H,4-5H2,1-3H3/q;+1/p-1
InChIKeyWCXIXPHPFUMLTI-UHFFFAOYSA-M
XLogP4.63
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 54.63
H-Bond Donors ≤ 52
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

octacosyl hydrogen phosphate
CID 20569356
dibutyl phosphate;2-hydroxyethyl(trimethyl)azanium
CID 87313591
potassium;hexadecyl hydrogen phosphate;phosphoric acid
CID 162057892
bis(2-hydroxyethyl)azanium;hexadecyl hydrogen phosphate
CID 164511657
bis(decyl(trimethyl)azanium);octyl phosphate
CID 170436231
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
sodium;ethane-1,1,1,2,2,2-hexol;tridecyl hydrogen phosphate
CID 175201146
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
(3-hexadecoxy-2-hydroxypropyl) phosphate;bis(2-hydroxyethyl(trimethyl)azanium)
CID 174936569
2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethyl hydrogen phosphate
CID 21116399

Frequently Asked Questions

What is the IUPAC name of hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium?
The IUPAC name of hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium (CID 173035540) is hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium.
What is the SMILES notation for hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium?
The canonical SMILES for hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium is CCCCCCCCCCCCCCCCOP(=O)([O-])O.C[N+](C)(C)CCO.
What is the InChIKey of hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium?
The InChIKey is WCXIXPHPFUMLTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H35O4P.C5H14NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-21(17,18)19;1-6(2,3)4-5-7/h2-16H2,1H3,(H2,17,18,19);7H,4-5H2,1-3H3/q;+1/p-1.
What are the key properties of hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium?
hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 425.59 g/mol, XLogP of 4.63, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl hydrogen phosphate;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 173035540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).