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

C33H61INO6P — CID 11170072

IUPAC[3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCOC(COCCCCCCCCCCCCCCCCCCc1ccc(I)cc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C33H61INO6P/c1-35(2,3)26-28-40-42(36,37)41-30-33(38-4)29-39-27-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-31-22-24-32(34)25-23-31/h22-25,33H,5-21,26-30H2,1-4H3
InChIKeyZJQFTNOCMVNWML-UHFFFAOYSA-N
MW725.73 g/mol
LogP8.31
Rot. Bonds29

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

[3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 11170072) has the molecular formula C33H61INO6P and a molecular weight of 725.73 g/mol. Its IUPAC name is [3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID11170072
Molecular FormulaC33H61INO6P
Molecular Weight725.73 g/mol
Exact Mass725.33
IUPAC Name[3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCOC(COCCCCCCCCCCCCCCCCCCc1ccc(I)cc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C33H61INO6P/c1-35(2,3)26-28-40-42(36,37)41-30-33(38-4)29-39-27-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-31-22-24-32(34)25-23-31/h22-25,33H,5-21,26-30H2,1-4H3
InChIKeyZJQFTNOCMVNWML-UHFFFAOYSA-N
XLogP8.31
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.73
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
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)azaniumyl]ethyl (2-ethoxy-3-octadecoxypropyl) phosphate
CID 23240749
(2-Octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 44578070
CID 9895577
CID 9895577
3-[18-(4-Iodophenyl)octadecoxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11204759
15-(4-Iodophenyl)pentadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11650089
[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 [3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 11170072) is [3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is COC(COCCCCCCCCCCCCCCCCCCc1ccc(I)cc1)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZJQFTNOCMVNWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H61INO6P/c1-35(2,3)26-28-40-42(36,37)41-30-33(38-4)29-39-27-20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-31-22-24-32(34)25-23-31/h22-25,33H,5-21,26-30H2,1-4H3.
What are the key properties of [3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 725.73 g/mol, XLogP of 8.31, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[18-(4-iodophenyl)octadecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 11170072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).