2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate

C44H90NO4P — CID 139650277

IUPAC2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCCCC)OCCN1CCC(C)C1C
InChIInChI=1S/C44H90NO4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-47-50(46,49-42-39-45-38-37-43(3)44(45)4)48-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h43-44H,5-42H2,1-4H3
InChIKeyOMRNORJYEVMASS-UHFFFAOYSA-N
MW728.18 g/mol
LogP15.40
Rot. Bonds40

About 2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate

2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate (PubChem CID 139650277) has the molecular formula C44H90NO4P and a molecular weight of 728.18 g/mol. Its IUPAC name is 2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate.

Molecular Properties

Compound Name2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate
PubChem CID139650277
Molecular FormulaC44H90NO4P
Molecular Weight728.18 g/mol
Exact Mass727.66
IUPAC Name2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCCCC)OCCN1CCC(C)C1C
InChIInChI=1S/C44H90NO4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-47-50(46,49-42-39-45-38-37-43(3)44(45)4)48-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h43-44H,5-42H2,1-4H3
InChIKeyOMRNORJYEVMASS-UHFFFAOYSA-N
XLogP15.40
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.18
LogP ≤ 515.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-2,3-dimethylpyrrolidine
CID 123853646
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
tris(3-pentadecoxypropyl) phosphate
CID 126525532
O-[2-(2,3-dimethylpyrrolidin-1-yl)ethyl]hydroxylamine
CID 130964379
azane;didodecyl ethyl phosphate
CID 170436215

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate?
The IUPAC name of 2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate (CID 139650277) is 2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate.
What is the SMILES notation for 2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate?
The canonical SMILES for 2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate is CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCCCC)OCCN1CCC(C)C1C.
What is the InChIKey of 2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate?
The InChIKey is OMRNORJYEVMASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H90NO4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-47-50(46,49-42-39-45-38-37-43(3)44(45)4)48-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h43-44H,5-42H2,1-4H3.
What are the key properties of 2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate?
2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate has a molecular weight of 728.18 g/mol, XLogP of 15.40, 40 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylpyrrolidin-1-yl)ethyl dioctadecyl phosphate is sourced from PubChem (CID 139650277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).