2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate

C22H44NO6PS2 — CID 10029440

IUPAC2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCC(=O)SCC(COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCCCCC
InChIInChI=1S/C22H44NO6PS2/c1-6-8-10-12-14-21(24)31-19-20(32-22(25)15-13-11-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h20H,6-19H2,1-5H3
InChIKeyLFFIJRJGKBSELO-UHFFFAOYSA-N
MW513.70 g/mol
LogP5.02
Rot. Bonds20

About 2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate

2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10029440) has the molecular formula C22H44NO6PS2 and a molecular weight of 513.70 g/mol. Its IUPAC name is 2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10029440
Molecular FormulaC22H44NO6PS2
Molecular Weight513.70 g/mol
Exact Mass513.23
IUPAC Name2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCC(=O)SCC(COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCCCCC
InChIInChI=1S/C22H44NO6PS2/c1-6-8-10-12-14-21(24)31-19-20(32-22(25)15-13-11-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h20H,6-19H2,1-5H3
InChIKeyLFFIJRJGKBSELO-UHFFFAOYSA-N
XLogP5.02
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

sodium [(2S)-2,3-bis(heptanoylsulfanyl)propyl] 2,3-dihydroxypropyl phosphate
CID 172873656
[(2S)-2,3-dihydroxy-4-oxotridecyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 88503852
[(2S)-2-heptadecanoyloxy-3-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18684045
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779323
(3-hexadecoxy-2-pentacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 138256444
(3-decoxy-2-heptacosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165235679
(3-decoxy-2-dodecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165282531
(3-hexacosoxy-2-tridecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165300196
(3-dodecoxy-2-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165244611
[(2S)-3-octadecanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134769462
[(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18631368

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate (CID 10029440) is 2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC(=O)SCC(COP(=O)([O-])OCC[N+](C)(C)C)SC(=O)CCCCCC.
What is the InChIKey of 2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is LFFIJRJGKBSELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44NO6PS2/c1-6-8-10-12-14-21(24)31-19-20(32-22(25)15-13-11-9-7-2)18-29-30(26,27)28-17-16-23(3,4)5/h20H,6-19H2,1-5H3.
What are the key properties of 2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate?
2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 513.70 g/mol, XLogP of 5.02, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(heptanoylsulfanyl)propyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10029440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).