(2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate

C32H58NO7P — CID 14838585

IUPAC(2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OC(C[N+](C)(C)C)c1ccccc1)OC(C)=O
InChIInChI=1S/C32H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-37-27-31(39-29(2)34)28-38-41(35,36)40-32(26-33(3,4)5)30-23-20-19-21-24-30/h19-21,23-24,31-32H,6-18,22,25-28H2,1-5H3
InChIKeyJJGKESPWQHOCMM-UHFFFAOYSA-N
MW599.79 g/mol
LogP7.37
Rot. Bonds26

About (2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate

(2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate (PubChem CID 14838585) has the molecular formula C32H58NO7P and a molecular weight of 599.79 g/mol. Its IUPAC name is (2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate.

Molecular Properties

Compound Name(2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate
PubChem CID14838585
Molecular FormulaC32H58NO7P
Molecular Weight599.79 g/mol
Exact Mass599.40
IUPAC Name(2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate
SMILESCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OC(C[N+](C)(C)C)c1ccccc1)OC(C)=O
InChIInChI=1S/C32H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-37-27-31(39-29(2)34)28-38-41(35,36)40-32(26-33(3,4)5)30-23-20-19-21-24-30/h19-21,23-24,31-32H,6-18,22,25-28H2,1-5H3
InChIKeyJJGKESPWQHOCMM-UHFFFAOYSA-N
XLogP7.37
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate?
The IUPAC name of (2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate (CID 14838585) is (2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate.
What is the SMILES notation for (2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate?
The canonical SMILES for (2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate is CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OC(C[N+](C)(C)C)c1ccccc1)OC(C)=O.
What is the InChIKey of (2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate?
The InChIKey is JJGKESPWQHOCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-37-27-31(39-29(2)34)28-38-41(35,36)40-32(26-33(3,4)5)30-23-20-19-21-24-30/h19-21,23-24,31-32H,6-18,22,25-28H2,1-5H3.
What are the key properties of (2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate?
(2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate has a molecular weight of 599.79 g/mol, XLogP of 7.37, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-hexadecoxypropyl) [1-phenyl-2-(trimethylazaniumyl)ethyl] phosphate is sourced from PubChem (CID 14838585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).