[2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C31H58NO6P — CID 10393263

IUPAC[2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCOC(COCCCCCCCCCCCCCCCCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C31H58NO6P/c1-32(2,3)25-27-37-39(33,34)38-29-31(35-4)28-36-26-21-16-14-12-10-8-6-5-7-9-11-13-15-18-22-30-23-19-17-20-24-30/h17,19-20,23-24,31H,5-16,18,21-22,25-29H2,1-4H3
InChIKeyVMKWZGNEDPCNDQ-UHFFFAOYSA-N
MW571.78 g/mol
LogP6.93
Rot. Bonds27

About [2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10393263) has the molecular formula C31H58NO6P and a molecular weight of 571.78 g/mol. Its IUPAC name is [2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10393263
Molecular FormulaC31H58NO6P
Molecular Weight571.78 g/mol
Exact Mass571.40
IUPAC Name[2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCOC(COCCCCCCCCCCCCCCCCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C31H58NO6P/c1-32(2,3)25-27-37-39(33,34)38-29-31(35-4)28-36-26-21-16-14-12-10-8-6-5-7-9-11-13-15-18-22-30-23-19-17-20-24-30/h17,19-20,23-24,31H,5-16,18,21-22,25-29H2,1-4H3
InChIKeyVMKWZGNEDPCNDQ-UHFFFAOYSA-N
XLogP6.93
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.78
LogP ≤ 56.93
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

Nm-404
CID 11377191
[(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23730354
Iopofosine I-131
CID 16045365
2-Methoxy-3-(7-phenylpentadecyloxy)propyl-2-trimethylammonioethylphosphorate
CID 10099275
[2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11214974
2-[Benzyl(dimethyl)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate
CID 23240749
1,2-Di-O-benzyl-glycero-3-phosphocholine
CID 24802078
(2-Octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 44578070
CID 9895577
CID 9895577
[3-[18-(4-Iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11170072
3-[18-(4-Iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11204759
15-(4-Iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11650089

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 10393263) is [2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is COC(COCCCCCCCCCCCCCCCCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VMKWZGNEDPCNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58NO6P/c1-32(2,3)25-27-37-39(33,34)38-29-31(35-4)28-36-26-21-16-14-12-10-8-6-5-7-9-11-13-15-18-22-30-23-19-17-20-24-30/h17,19-20,23-24,31H,5-16,18,21-22,25-29H2,1-4H3.
What are the key properties of [2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 571.78 g/mol, XLogP of 6.93, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(16-phenylhexadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10393263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).