3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

C32H59INO5P — CID 11204759

IUPAC3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCOCCCCCCCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C32H59INO5P/c1-34(2,3)26-30-39-40(35,36)38-29-20-28-37-27-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-31-22-24-32(33)25-23-31/h22-25H,4-21,26-30H2,1-3H3
InChIKeyCEUAIVLFLZDMHT-UHFFFAOYSA-N
MW695.70 g/mol
LogP8.69
Rot. Bonds28

About 3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 11204759) has the molecular formula C32H59INO5P and a molecular weight of 695.70 g/mol. Its IUPAC name is 3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID11204759
Molecular FormulaC32H59INO5P
Molecular Weight695.70 g/mol
Exact Mass695.32
IUPAC Name3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCOCCCCCCCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C32H59INO5P/c1-34(2,3)26-30-39-40(35,36)38-29-20-28-37-27-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-31-22-24-32(33)25-23-31/h22-25H,4-21,26-30H2,1-3H3
InChIKeyCEUAIVLFLZDMHT-UHFFFAOYSA-N
XLogP8.69
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.70
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (CID 11204759) is 3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCCCOCCCCCCCCCCCCCCCCCCc1ccc(I)cc1.
What is the InChIKey of 3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is CEUAIVLFLZDMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59INO5P/c1-34(2,3)26-30-39-40(35,36)38-29-20-28-37-27-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-31-22-24-32(33)25-23-31/h22-25H,4-21,26-30H2,1-3H3.
What are the key properties of 3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?
3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 695.70 g/mol, XLogP of 8.69, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[18-(4-iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 11204759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).