(2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C32H66NO7P — CID 165230799

IUPAC(2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC
InChIInChI=1S/C32H66NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-37-29-31(40-32(34)25-7-2)30-39-41(35,36)38-28-26-33(3,4)5/h31H,6-30H2,1-5H3
InChIKeyIRQFPZGUNBIUSA-UHFFFAOYSA-N
MW607.85 g/mol
LogP7.96
Rot. Bonds31

About (2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165230799) has the molecular formula C32H66NO7P and a molecular weight of 607.85 g/mol. Its IUPAC name is (2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165230799
Molecular FormulaC32H66NO7P
Molecular Weight607.85 g/mol
Exact Mass607.46
IUPAC Name(2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC
InChIInChI=1S/C32H66NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-37-29-31(40-32(34)25-7-2)30-39-41(35,36)38-28-26-33(3,4)5/h31H,6-30H2,1-5H3
InChIKeyIRQFPZGUNBIUSA-UHFFFAOYSA-N
XLogP7.96
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.85
LogP ≤ 57.96
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

[(2S)-2-butanoyloxy-3-hexadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87401997
[(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-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
(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 (2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 165230799) is (2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC.
What is the InChIKey of (2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is IRQFPZGUNBIUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-37-29-31(40-32(34)25-7-2)30-39-41(35,36)38-28-26-33(3,4)5/h31H,6-30H2,1-5H3.
What are the key properties of (2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 607.85 g/mol, XLogP of 7.96, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butanoyloxy-3-icosoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165230799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).