(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C22H46NO7P — CID 155619215

IUPAC(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCOC(COC(=O)CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C22H46NO7P/c1-6-8-10-12-14-17-27-21(19-28-22(24)15-13-11-9-7-2)20-30-31(25,26)29-18-16-23(3,4)5/h21H,6-20H2,1-5H3
InChIKeyBQBVNKQEZADQTL-UHFFFAOYSA-N
MW467.58 g/mol
LogP4.06
Rot. Bonds21

About (3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 155619215) has the molecular formula C22H46NO7P and a molecular weight of 467.58 g/mol. Its IUPAC name is (3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID155619215
Molecular FormulaC22H46NO7P
Molecular Weight467.58 g/mol
Exact Mass467.30
IUPAC Name(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCOC(COC(=O)CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C22H46NO7P/c1-6-8-10-12-14-17-27-21(19-28-22(24)15-13-11-9-7-2)20-30-31(25,26)29-18-16-23(3,4)5/h21H,6-20H2,1-5H3
InChIKeyBQBVNKQEZADQTL-UHFFFAOYSA-N
XLogP4.06
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 54.06
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

[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87068865
[(2S)-3-octadecanoyloxy-2-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134769462
[(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 18631368
[(2R)-2-pentacosanoyloxy-3-undecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778560
[(2R)-3-dodecanoyloxy-2-icosanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778579
[(2R)-2-tetracosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778642
[(2R)-3-henicosanoyloxy-2-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779086
[(2R)-2-octadecanoyloxy-3-tridecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 52922174
(2-docosanoyloxy-3-hexadecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778727
(2-pentadecanoyloxy-3-tetradecanoyloxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24778612
[(2R)-2-docosanoyloxy-3-tetradecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24778638
[(2R)-3-decanoyloxy-2-octanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172861104

Frequently Asked Questions

What is the IUPAC name of (3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 155619215) is (3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCOC(COC(=O)CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is BQBVNKQEZADQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46NO7P/c1-6-8-10-12-14-17-27-21(19-28-22(24)15-13-11-9-7-2)20-30-31(25,26)29-18-16-23(3,4)5/h21H,6-20H2,1-5H3.
What are the key properties of (3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 467.58 g/mol, XLogP of 4.06, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 155619215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).