[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C33H62NO6P — CID 13116529

IUPAC[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C33H62NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-37-30-33(38-29-32-24-21-20-22-25-32)31-40-41(35,36)39-28-26-34(2,3)4/h20-22,24-25,33H,5-19,23,26-31H2,1-4H3/t33-/m1/s1
InChIKeyLLVFHZWPRVDZBY-MGBGTMOVSA-N
MW599.83 g/mol
LogP8.06
Rot. Bonds29

About [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 13116529) has the molecular formula C33H62NO6P and a molecular weight of 599.83 g/mol. Its IUPAC name is [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID13116529
Molecular FormulaC33H62NO6P
Molecular Weight599.83 g/mol
Exact Mass599.43
IUPAC Name[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C33H62NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-37-30-33(38-29-32-24-21-20-22-25-32)31-40-41(35,36)39-28-26-34(2,3)4/h20-22,24-25,33H,5-19,23,26-31H2,1-4H3/t33-/m1/s1
InChIKeyLLVFHZWPRVDZBY-MGBGTMOVSA-N
XLogP8.06
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.83
LogP ≤ 58.06
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

Benzeneethanaminium, I(2)-[[[2-(acetyloxy)-3-(hexadecyloxy)propoxy]hydroxyphosphinyl]oxy]-N,N,N-trimethyl-, inner salt
CID 14838585
2-Methoxy-3-(7-phenylpentadecyloxy)propyl-2-trimethylammonioethylphosphorate
CID 10099275
2-Methoxy-3-(16-phenylhexadecyloxy)propyl-2-trimethylammonioethylphosphorate
CID 10393263
[2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11214974
1,2-Di-O-benzyl-glycero-3-phosphocholine
CID 24802078
(2-Octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 44578070
[3-[18-(4-Iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11170072
[3-[12-(3-Iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 14584170
Ethanaminium, 2-((hydroxy(1-(4-methylphenyl)ethoxy)phosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt
CID 3040935
1-Phenylpropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 3040937
1-Propanaminium, 3-((hydroxy(1-phenylpropoxy)phosphinyl)oxy)-N,N,N-trimethyl-, hydroxide, inner salt
CID 3040939
[(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10077906

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 13116529) is [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCc1ccccc1.
What is the InChIKey of [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LLVFHZWPRVDZBY-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H62NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-37-30-33(38-29-32-24-21-20-22-25-32)31-40-41(35,36)39-28-26-34(2,3)4/h20-22,24-25,33H,5-19,23,26-31H2,1-4H3/t33-/m1/s1.
What are the key properties of [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 599.83 g/mol, XLogP of 8.06, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-octadecoxy-2-phenylmethoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 13116529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).