11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate

C22H44NO4P — CID 10136748

IUPAC11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCC=C1CCCCC1
InChIInChI=1S/C22H44NO4P/c1-23(2,3)19-21-27-28(24,25)26-20-15-10-8-6-4-5-7-9-12-16-22-17-13-11-14-18-22/h16H,4-15,17-21H2,1-3H3
InChIKeyNFYMZGRQOFUIMU-UHFFFAOYSA-N
MW417.57 g/mol
LogP5.60
Rot. Bonds16

About 11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate

11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10136748) has the molecular formula C22H44NO4P and a molecular weight of 417.57 g/mol. Its IUPAC name is 11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10136748
Molecular FormulaC22H44NO4P
Molecular Weight417.57 g/mol
Exact Mass417.30
IUPAC Name11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCC=C1CCCCC1
InChIInChI=1S/C22H44NO4P/c1-23(2,3)19-21-27-28(24,25)26-20-15-10-8-6-4-5-7-9-12-16-22-17-13-11-14-18-22/h16H,4-15,17-21H2,1-3H3
InChIKeyNFYMZGRQOFUIMU-UHFFFAOYSA-N
XLogP5.60
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.57
LogP ≤ 55.60
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-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate (CID 10136748) is 11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCC=C1CCCCC1.
What is the InChIKey of 11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NFYMZGRQOFUIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44NO4P/c1-23(2,3)19-21-27-28(24,25)26-20-15-10-8-6-4-5-7-9-12-16-22-17-13-11-14-18-22/h16H,4-15,17-21H2,1-3H3.
What are the key properties of 11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate?
11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 417.57 g/mol, XLogP of 5.60, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-cyclohexylideneundecyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10136748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).