15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate

C26H47INO4P — CID 11650089

IUPAC15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C26H47INO4P/c1-28(2,3)22-24-32-33(29,30)31-23-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25-18-20-26(27)21-19-25/h18-21H,4-17,22-24H2,1-3H3
InChIKeyRHBWKZSIUHIVGB-UHFFFAOYSA-N
MW595.54 g/mol
LogP7.11
Rot. Bonds21

About 15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate

15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 11650089) has the molecular formula C26H47INO4P and a molecular weight of 595.54 g/mol. Its IUPAC name is 15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID11650089
Molecular FormulaC26H47INO4P
Molecular Weight595.54 g/mol
Exact Mass595.23
IUPAC Name15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCc1ccc(I)cc1
InChIInChI=1S/C26H47INO4P/c1-28(2,3)22-24-32-33(29,30)31-23-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25-18-20-26(27)21-19-25/h18-21H,4-17,22-24H2,1-3H3
InChIKeyRHBWKZSIUHIVGB-UHFFFAOYSA-N
XLogP7.11
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.54
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

Nm-404
CID 11377191
[(8E,10E,12E)-13-phenyltrideca-8,10,12-trien-6-ynyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23730354
Iopofosine I-131
CID 16045365
2-Methoxy-3-(7-phenylpentadecyloxy)propyl-2-trimethylammonioethylphosphorate
CID 10099275
2-Methoxy-3-(16-phenylhexadecyloxy)propyl-2-trimethylammonioethylphosphorate
CID 10393263
[2-methoxy-3-[(8E,10E,12E,14E)-15-phenylpentadeca-8,10,12,14-tetraenoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11214974
2-[Benzyl(dimethyl)ammonio]ethyl hexadecyl phosphate
CID 71817488
CID 9895577
CID 9895577
[3-[18-(4-Iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 11170072
3-[18-(4-Iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11204759
[3-[12-(3-Iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 14584170
12-(4-Iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 44409544

Frequently Asked Questions

What is the IUPAC name of 15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate (CID 11650089) is 15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCc1ccc(I)cc1.
What is the InChIKey of 15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is RHBWKZSIUHIVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47INO4P/c1-28(2,3)22-24-32-33(29,30)31-23-16-14-12-10-8-6-4-5-7-9-11-13-15-17-25-18-20-26(27)21-19-25/h18-21H,4-17,22-24H2,1-3H3.
What are the key properties of 15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate?
15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 595.54 g/mol, XLogP of 7.11, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(4-iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 11650089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).