(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C32H66NO7P — CID 165300620

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

About (3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165300620) has the molecular formula C32H66NO7P and a molecular weight of 607.85 g/mol. Its IUPAC name is (3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID165300620
Molecular FormulaC32H66NO7P
Molecular Weight607.85 g/mol
Exact Mass607.46
IUPAC Name(3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC
InChIInChI=1S/C32H66NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-24-27-37-29-31(40-32(34)25-23-11-9-7-2)30-39-41(35,36)38-28-26-33(3,4)5/h31H,6-30H2,1-5H3
InChIKeyUBWNKHNEPUVVHN-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

(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
(3-pentacosoxy-2-pentadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165280386
(3-decoxy-2-tricosanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 165199892

Frequently Asked Questions

What is the IUPAC name of (3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 165300620) is (3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC.
What is the InChIKey of (3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is UBWNKHNEPUVVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66NO7P/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-24-27-37-29-31(40-32(34)25-23-11-9-7-2)30-39-41(35,36)38-28-26-33(3,4)5/h31H,6-30H2,1-5H3.
What are the key properties of (3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-heptadecoxy-2-heptanoyloxypropyl) 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 (3-heptadecoxy-2-heptanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165300620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).