5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate

C25H50NO4P — CID 24801711

IUPAC5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCC=C1CCCCCCCCCCCCCC1
InChIInChI=1S/C25H50NO4P/c1-26(2,3)22-24-30-31(27,28)29-23-18-14-17-21-25-19-15-12-10-8-6-4-5-7-9-11-13-16-20-25/h21H,4-20,22-24H2,1-3H3
InChIKeyAXXOBIUUAJJUAM-UHFFFAOYSA-N
MW459.65 g/mol
LogP6.77
Rot. Bonds10

About 5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate

5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24801711) has the molecular formula C25H50NO4P and a molecular weight of 459.65 g/mol. Its IUPAC name is 5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24801711
Molecular FormulaC25H50NO4P
Molecular Weight459.65 g/mol
Exact Mass459.35
IUPAC Name5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCC=C1CCCCCCCCCCCCCC1
InChIInChI=1S/C25H50NO4P/c1-26(2,3)22-24-30-31(27,28)29-23-18-14-17-21-25-19-15-12-10-8-6-4-5-7-9-11-13-16-20-25/h21H,4-20,22-24H2,1-3H3
InChIKeyAXXOBIUUAJJUAM-UHFFFAOYSA-N
XLogP6.77
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate (CID 24801711) is 5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCCCCC=C1CCCCCCCCCCCCCC1.
What is the InChIKey of 5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is AXXOBIUUAJJUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H50NO4P/c1-26(2,3)22-24-30-31(27,28)29-23-18-14-17-21-25-19-15-12-10-8-6-4-5-7-9-11-13-16-20-25/h21H,4-20,22-24H2,1-3H3.
What are the key properties of 5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate?
5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 459.65 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentadecylidenepentyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24801711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).