[(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

C31H62NO10P — CID 87356824

IUPAC[(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCOC(=O)CCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCC(=O)OC
InChIInChI=1S/C31H62NO10P/c1-32(2,3)23-26-41-43(35,36)42-28-29(40-25-20-18-22-31(34)38-5)27-39-24-19-16-14-12-10-8-6-7-9-11-13-15-17-21-30(33)37-4/h29H,6-28H2,1-5H3/t29-/m1/s1
InChIKeyWVGFVASQEPBDGD-GDLZYMKVSA-N
MW639.81 g/mol
LogP5.57
Rot. Bonds31

About [(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87356824) has the molecular formula C31H62NO10P and a molecular weight of 639.81 g/mol. Its IUPAC name is [(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID87356824
Molecular FormulaC31H62NO10P
Molecular Weight639.81 g/mol
Exact Mass639.41
IUPAC Name[(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCOC(=O)CCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCC(=O)OC
InChIInChI=1S/C31H62NO10P/c1-32(2,3)23-26-41-43(35,36)42-28-29(40-25-20-18-22-31(34)38-5)27-39-24-19-16-14-12-10-8-6-7-9-11-13-15-17-21-30(33)37-4/h29H,6-28H2,1-5H3/t29-/m1/s1
InChIKeyWVGFVASQEPBDGD-GDLZYMKVSA-N
XLogP5.57
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.81
LogP ≤ 55.57
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-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
(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 155619215
2-azaniumylethyl [3-hexadecoxy-2-(5-methoxy-5-oxopentoxy)propyl] phosphate
CID 58404342
[(2S)-2-octadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779327
(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165300620
(2-pentacosanoyloxy-3-pentacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165194878
(3-hexacosoxy-2-hexanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165286724
(2-tetracosanoyloxy-3-tricosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165187680
(2-heptadecanoyloxy-3-hexacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165212420

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 87356824) is [(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is COC(=O)CCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCC(=O)OC.
What is the InChIKey of [(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is WVGFVASQEPBDGD-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H62NO10P/c1-32(2,3)23-26-41-43(35,36)42-28-29(40-25-20-18-22-31(34)38-5)27-39-24-19-16-14-12-10-8-6-7-9-11-13-15-17-21-30(33)37-4/h29H,6-28H2,1-5H3/t29-/m1/s1.
What are the key properties of [(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 639.81 g/mol, XLogP of 5.57, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87356824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).