(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate

C50H108N2O10P2 — CID 159328143

IUPAC(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(C)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCCCOCC(C)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/2C25H54NO5P/c2*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-23-25(2)24-31-32(27,28)30-22-20-26(3,4)5/h2*25H,6-24H2,1-5H3
InChIKeyLEQBDXIXZGSSNH-UHFFFAOYSA-N
MW959.37 g/mol
LogP12.66
Rot. Bonds48

About (3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 159328143) has the molecular formula C50H108N2O10P2 and a molecular weight of 959.37 g/mol. Its IUPAC name is (3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID159328143
Molecular FormulaC50H108N2O10P2
Molecular Weight959.37 g/mol
Exact Mass958.75
IUPAC Name(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOCC(C)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCCCOCC(C)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/2C25H54NO5P/c2*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-23-25(2)24-31-32(27,28)30-22-20-26(3,4)5/h2*25H,6-24H2,1-5H3
InChIKeyLEQBDXIXZGSSNH-UHFFFAOYSA-N
XLogP12.66
TPSA135.64 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds48
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.37
LogP ≤ 512.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
(2-amino-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 10255716
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922760
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767

Frequently Asked Questions

What is the IUPAC name of (3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 159328143) is (3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCOCC(C)COP(=O)([O-])OCC[N+](C)(C)C.CCCCCCCCCCCCCCCCOCC(C)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LEQBDXIXZGSSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H54NO5P/c2*1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-29-23-25(2)24-31-32(27,28)30-22-20-26(3,4)5/h2*25H,6-24H2,1-5H3.
What are the key properties of (3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 959.37 g/mol, XLogP of 12.66, 48 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 159328143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).