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

C32H68NO6P — CID 24779440

IUPAC(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOC(COCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C32H68NO6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-28-37-32(30-36-27-24-22-13-11-9-7-2)31-39-40(34,35)38-29-26-33(3,4)5/h32H,6-31H2,1-5H3
InChIKeyGISOWZDQVNTUKC-UHFFFAOYSA-N
MW593.87 g/mol
LogP8.44
Rot. Bonds32

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

(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779440) has the molecular formula C32H68NO6P and a molecular weight of 593.87 g/mol. Its IUPAC name is (2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779440
Molecular FormulaC32H68NO6P
Molecular Weight593.87 g/mol
Exact Mass593.48
IUPAC Name(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOC(COCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C32H68NO6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-28-37-32(30-36-27-24-22-13-11-9-7-2)31-39-40(34,35)38-29-26-33(3,4)5/h32H,6-31H2,1-5H3
InChIKeyGISOWZDQVNTUKC-UHFFFAOYSA-N
XLogP8.44
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.87
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(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
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate
CID 10676460
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
[(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87356824

Frequently Asked Questions

What is the IUPAC name of (2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 24779440) is (2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCOC(COCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is GISOWZDQVNTUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68NO6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-23-25-28-37-32(30-36-27-24-22-13-11-9-7-2)31-39-40(34,35)38-29-26-33(3,4)5/h32H,6-31H2,1-5H3.
What are the key properties of (2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 593.87 g/mol, XLogP of 8.44, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).