[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C22H48NO6P — CID 24779437

IUPAC[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCC
InChIInChI=1S/C22H48NO6P/c1-6-8-10-12-14-17-26-20-22(27-18-15-13-11-9-7-2)21-29-30(24,25)28-19-16-23(3,4)5/h22H,6-21H2,1-5H3/t22-/m1/s1
InChIKeyQUDTTWVDTZBUFG-JOCHJYFZSA-N
MW453.60 g/mol
LogP4.54
Rot. Bonds22

About [(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779437) has the molecular formula C22H48NO6P and a molecular weight of 453.60 g/mol. Its IUPAC name is [(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779437
Molecular FormulaC22H48NO6P
Molecular Weight453.60 g/mol
Exact Mass453.32
IUPAC Name[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCC
InChIInChI=1S/C22H48NO6P/c1-6-8-10-12-14-17-26-20-22(27-18-15-13-11-9-7-2)21-29-30(24,25)28-19-16-23(3,4)5/h22H,6-21H2,1-5H3/t22-/m1/s1
InChIKeyQUDTTWVDTZBUFG-JOCHJYFZSA-N
XLogP4.54
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.60
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
[(2R)-2-ethoxy-3-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779416
[(2R)-2-heptadecoxy-3-(14-methylpentadecoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 177397477
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
(2-methoxy-3-nonoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 5027624
[(2R)-2-hydroperoxy-3-tetradecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 172855703
2,3-dihexadecoxypropyl 2-[2-hydroxyethyl(dimethyl)azaniumyl]ethyl phosphate
CID 10676460
(3-hexadecoxy-2-methylpropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 159328143
[(2R)-3-(16-methoxy-16-oxohexadecoxy)-2-(5-methoxy-5-oxopentoxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87356824

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 24779437) is [(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCC.
What is the InChIKey of [(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QUDTTWVDTZBUFG-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H48NO6P/c1-6-8-10-12-14-17-26-20-22(27-18-15-13-11-9-7-2)21-29-30(24,25)28-19-16-23(3,4)5/h22H,6-21H2,1-5H3/t22-/m1/s1.
What are the key properties of [(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 453.60 g/mol, XLogP of 4.54, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).