hexadecyl 2-(trimethylazaniumyl)ethyl phosphate

C21H46NO4P — CID 3599

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IUPAChexadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3
InChIKeyPQLXHQMOHUQAKB-UHFFFAOYSA-N
MW407.58 g/mol
LogP5.68
Rot. Bonds20

About hexadecyl 2-(trimethylazaniumyl)ethyl phosphate

hexadecyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 3599) has the molecular formula C21H46NO4P and a molecular weight of 407.58 g/mol. Its IUPAC name is hexadecyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Namehexadecyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID3599
Molecular FormulaC21H46NO4P
Molecular Weight407.58 g/mol
Exact Mass407.32
IUPAC Namehexadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3
InChIKeyPQLXHQMOHUQAKB-UHFFFAOYSA-N
XLogP5.68
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
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

Edelfosine
CID 1392
Edelfosine, (R)-
CID 6918215
Dodecylphosphocholine
CID 644308
rac-1-O-Octadecyl-2-O-ethylglycero-3-phosphocholine
CID 452620
(N-methylpiperidino)ethanol hexadecyl phosphonate
CID 10671123
5-Cyclopentadecylpentyl 2-(trimethylammonio)ethyl phosphate
CID 24799473
2-(4-Methylmorpholin-4-ium-4-yl)ethyl octadecyl phosphate
CID 45271311
n-Hexadecylphosphonocholine
CID 3600
1-O-Hexadecyl-propanediol-3-phosphocholine
CID 21668190
Edelfosine, (S)-
CID 6603836
2-[Dodecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 123818
1-O-Hexadecyl-2-O-methyl-SN-glyceryl-3-phosphorylcholine
CID 1377

Frequently Asked Questions

What is the IUPAC name of hexadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of hexadecyl 2-(trimethylazaniumyl)ethyl phosphate (CID 3599) is hexadecyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for hexadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for hexadecyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of hexadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is PQLXHQMOHUQAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3.
What are the key properties of hexadecyl 2-(trimethylazaniumyl)ethyl phosphate?
hexadecyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 407.58 g/mol, XLogP of 5.68, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 3599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).