[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate

C28H60NO5PS — CID 177387854

IUPAC[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCO[C@H](COP(=O)([O-])OCC[N+](C)(C)C)CSCCCCCCCC
InChIInChI=1S/C28H60NO5PS/c1-6-8-10-12-14-15-16-17-18-20-23-32-28(27-36-25-21-19-13-11-9-7-2)26-34-35(30,31)33-24-22-29(3,4)5/h28H,6-27H2,1-5H3/t28-/m1/s1
InChIKeyNSYYNNGCXSXHML-MUUNZHRXSA-N
MW553.83 g/mol
LogP7.59
Rot. Bonds28

About [(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 177387854) has the molecular formula C28H60NO5PS and a molecular weight of 553.83 g/mol. Its IUPAC name is [(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID177387854
Molecular FormulaC28H60NO5PS
Molecular Weight553.83 g/mol
Exact Mass553.39
IUPAC Name[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCO[C@H](COP(=O)([O-])OCC[N+](C)(C)C)CSCCCCCCCC
InChIInChI=1S/C28H60NO5PS/c1-6-8-10-12-14-15-16-17-18-20-23-32-28(27-36-25-21-19-13-11-9-7-2)26-34-35(30,31)33-24-22-29(3,4)5/h28H,6-27H2,1-5H3/t28-/m1/s1
InChIKeyNSYYNNGCXSXHML-MUUNZHRXSA-N
XLogP7.59
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.83
LogP ≤ 57.59
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

(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
[2-(hexadecylsulfanylmethyl)-3-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate;(2-methoxy-3-octadecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 87126097
(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 155619215
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[3-(octadecanoylamino)-2-octoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 514201
[3-(dodecanoylamino)-2-nonoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10875437

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 177387854) is [(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCO[C@H](COP(=O)([O-])OCC[N+](C)(C)C)CSCCCCCCCC.
What is the InChIKey of [(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NSYYNNGCXSXHML-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H60NO5PS/c1-6-8-10-12-14-15-16-17-18-20-23-32-28(27-36-25-21-19-13-11-9-7-2)26-34-35(30,31)33-24-22-29(3,4)5/h28H,6-27H2,1-5H3/t28-/m1/s1.
What are the key properties of [(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 553.83 g/mol, XLogP of 7.59, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-dodecoxy-3-octylsulfanylpropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 177387854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).