4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate

C24H50NO4P — CID 172801756

IUPAC4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCC1CCCCCCCCCCCCCC1
InChIInChI=1S/C24H50NO4P/c1-25(2,3)21-23-29-30(26,27)28-22-17-16-20-24-18-14-12-10-8-6-4-5-7-9-11-13-15-19-24/h24H,4-23H2,1-3H3
InChIKeyQYQBFPMHYKLDPU-UHFFFAOYSA-N
MW447.64 g/mol
LogP6.46
Rot. Bonds10

About 4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate

4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 172801756) has the molecular formula C24H50NO4P and a molecular weight of 447.64 g/mol. Its IUPAC name is 4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID172801756
Molecular FormulaC24H50NO4P
Molecular Weight447.64 g/mol
Exact Mass447.35
IUPAC Name4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCC1CCCCCCCCCCCCCC1
InChIInChI=1S/C24H50NO4P/c1-25(2,3)21-23-29-30(26,27)28-22-17-16-20-24-18-14-12-10-8-6-4-5-7-9-11-13-15-19-24/h24H,4-23H2,1-3H3
InChIKeyQYQBFPMHYKLDPU-UHFFFAOYSA-N
XLogP6.46
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 67502629
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
5-cyclodecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24801551
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
17-cyclopentylheptadecyl dihydrogen phosphate
CID 19374057
4-cyclopentylbutyl-dimethyl-[2-[2-(trimethylazaniumyl)ethoxy]ethyl]azanium
CID 176759020
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
cyclohexyl decyl phosphate
CID 23362679
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate (CID 172801756) is 4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCCCCC1CCCCCCCCCCCCCC1.
What is the InChIKey of 4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is QYQBFPMHYKLDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50NO4P/c1-25(2,3)21-23-29-30(26,27)28-22-17-16-20-24-18-14-12-10-8-6-4-5-7-9-11-13-15-19-24/h24H,4-23H2,1-3H3.
What are the key properties of 4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate?
4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 447.64 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 172801756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).