[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C28H58NO7P — CID 87401997

IUPAC[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC
InChIInChI=1S/C28H58NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33-25-27(36-28(30)21-7-2)26-35-37(31,32)34-24-22-29(3,4)5/h27H,6-26H2,1-5H3/t27-/m0/s1
InChIKeyUVHUBDICYDPLIO-MHZLTWQESA-N
MW551.75 g/mol
LogP6.40
Rot. Bonds27

About [(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 87401997) has the molecular formula C28H58NO7P and a molecular weight of 551.75 g/mol. Its IUPAC name is [(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID87401997
Molecular FormulaC28H58NO7P
Molecular Weight551.75 g/mol
Exact Mass551.40
IUPAC Name[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC
InChIInChI=1S/C28H58NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33-25-27(36-28(30)21-7-2)26-35-37(31,32)34-24-22-29(3,4)5/h27H,6-26H2,1-5H3/t27-/m0/s1
InChIKeyUVHUBDICYDPLIO-MHZLTWQESA-N
XLogP6.40
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165230799
(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
[(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
(2-heptadecanoyloxy-3-hexacosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165212420
(2-decanoyloxy-3-tetracosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165258515
(3-hexacosoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165222377

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 87401997) is [(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC.
What is the InChIKey of [(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is UVHUBDICYDPLIO-MHZLTWQESA-N. The full InChI is InChI=1S/C28H58NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-23-33-25-27(36-28(30)21-7-2)26-35-37(31,32)34-24-22-29(3,4)5/h27H,6-26H2,1-5H3/t27-/m0/s1.
What are the key properties of [(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 551.75 g/mol, XLogP of 6.40, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 87401997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).