11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate

C26H52NO4P — CID 24801709

IUPAC11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCC=C1CCCCCCCCC1
InChIInChI=1S/C26H52NO4P/c1-27(2,3)23-25-31-32(28,29)30-24-19-15-11-6-4-5-8-12-16-20-26-21-17-13-9-7-10-14-18-22-26/h20H,4-19,21-25H2,1-3H3
InChIKeyGYJAPBSUPLYAMD-UHFFFAOYSA-N
MW473.68 g/mol
LogP7.16
Rot. Bonds16

About 11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate

11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24801709) has the molecular formula C26H52NO4P and a molecular weight of 473.68 g/mol. Its IUPAC name is 11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24801709
Molecular FormulaC26H52NO4P
Molecular Weight473.68 g/mol
Exact Mass473.36
IUPAC Name11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCC=C1CCCCCCCCC1
InChIInChI=1S/C26H52NO4P/c1-27(2,3)23-25-31-32(28,29)30-24-19-15-11-6-4-5-8-12-16-20-26-21-17-13-9-7-10-14-18-22-26/h20H,4-19,21-25H2,1-3H3
InChIKeyGYJAPBSUPLYAMD-UHFFFAOYSA-N
XLogP7.16
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 57.16
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 11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate (CID 24801709) is 11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCC=C1CCCCCCCCC1.
What is the InChIKey of 11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is GYJAPBSUPLYAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52NO4P/c1-27(2,3)23-25-31-32(28,29)30-24-19-15-11-6-4-5-8-12-16-20-26-21-17-13-9-7-10-14-18-22-26/h20H,4-19,21-25H2,1-3H3.
What are the key properties of 11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate?
11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 473.68 g/mol, XLogP of 7.16, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclodecylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24801709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).