[2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C53H114N2O11P2S — CID 87126097

IUPAC[2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC.CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C27H58NO6P.C26H56NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-25-26(23-30-5)24-32-33(28,29)31-21-20-27(2,3)4/h27H,6-26H2,1-5H3;26H,6-25H2,1-5H3
InChIKeyNJBKHLQRUQFYHS-UHFFFAOYSA-N
MW1049.51 g/mol
LogP13.16
Rot. Bonds53

About [2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

[2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87126097) has the molecular formula C53H114N2O11P2S and a molecular weight of 1049.51 g/mol. Its IUPAC name is [2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID87126097
Molecular FormulaC53H114N2O11P2S
Molecular Weight1049.51 g/mol
Exact Mass1048.76
IUPAC Name[2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC.CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C27H58NO6P.C26H56NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-25-26(23-30-5)24-32-33(28,29)31-21-20-27(2,3)4/h27H,6-26H2,1-5H3;26H,6-25H2,1-5H3
InChIKeyNJBKHLQRUQFYHS-UHFFFAOYSA-N
XLogP13.16
TPSA144.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds53
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.51
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[2-(hexadecoxymethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922760
[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177387854
[2-methoxy-3-[(E)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10075413
[(2R)-3-[(Z)-icos-6-enoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87063222
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
(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-methoxycarbonyloxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 88694898
2-[hydroxy-[2-methoxy-3-(8-nonoxyoctylsulfanyl)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 88727792
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416

Frequently Asked Questions

What is the IUPAC name of [2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 87126097) is [2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC.CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NJBKHLQRUQFYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58NO6P.C26H56NO5PS/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-32-25-27(31-5)26-34-35(29,30)33-24-22-28(2,3)4;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-34-25-26(23-30-5)24-32-33(28,29)31-21-20-27(2,3)4/h27H,6-26H2,1-5H3;26H,6-25H2,1-5H3.
What are the key properties of [2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
[2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1049.51 g/mol, XLogP of 13.16, 53 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87126097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).