2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate

C24H51NO4P+ — CID 58922878

IUPAC2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCCC1CCC[N+]1(C)C
InChIInChI=1S/C24H50NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-30(26,27)29-23-20-24-19-18-21-25(24,2)3/h24H,4-23H2,1-3H3/p+1
InChIKeyAGNOKIWQATXGJA-UHFFFAOYSA-O
MW448.65 g/mol
LogP7.23
Rot. Bonds20

About 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate

2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate (PubChem CID 58922878) has the molecular formula C24H51NO4P+ and a molecular weight of 448.65 g/mol. Its IUPAC name is 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate.

Molecular Properties

Compound Name2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate
PubChem CID58922878
Molecular FormulaC24H51NO4P+
Molecular Weight448.65 g/mol
Exact Mass448.36
IUPAC Name2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)OCCC1CCC[N+]1(C)C
InChIInChI=1S/C24H50NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-30(26,27)29-23-20-24-19-18-21-25(24,2)3/h24H,4-23H2,1-3H3/p+1
InChIKeyAGNOKIWQATXGJA-UHFFFAOYSA-O
XLogP7.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
didodecyl hydrogen phosphate;nickel
CID 87136164
decyl propyl hydrogen phosphate
CID 87587050
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
2-(1-methylpiperidin-1-ium-1-yl)ethyl nonadecyl hydrogen phosphate
CID 45273067
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
(1-ethyl-1-methylpiperidin-1-ium-4-yl) octadecyl hydrogen phosphate
CID 45268816
cyclohexyl nonyl hydrogen phosphate
CID 163645473

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate?
The IUPAC name of 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate (CID 58922878) is 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate.
What is the SMILES notation for 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate?
The canonical SMILES for 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCOP(=O)(O)OCCC1CCC[N+]1(C)C.
What is the InChIKey of 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate?
The InChIKey is AGNOKIWQATXGJA-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H50NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-28-30(26,27)29-23-20-24-19-18-21-25(24,2)3/h24H,4-23H2,1-3H3/p+1.
What are the key properties of 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate?
2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate has a molecular weight of 448.65 g/mol, XLogP of 7.23, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethyl hexadecyl hydrogen phosphate is sourced from PubChem (CID 58922878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).