18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate

C29H53INO4P — CID 11570943

IUPAC18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([124I])cc1
InChIInChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/i30-3
InChIKeyZOAIEFWMQLYMTF-PEHXSSJGSA-N
MW634.63 g/mol
LogP8.28
Rot. Bonds24

About 18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate

18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 11570943) has the molecular formula C29H53INO4P and a molecular weight of 634.63 g/mol. Its IUPAC name is 18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID11570943
Molecular FormulaC29H53INO4P
Molecular Weight634.63 g/mol
Exact Mass634.28
IUPAC Name18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([124I])cc1
InChIInChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/i30-3
InChIKeyZOAIEFWMQLYMTF-PEHXSSJGSA-N
XLogP8.28
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 58.28
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

32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 3038403
2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
18-(4-boronophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate;2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5,5-dimethyl-1,3,2-dioxaborinane;18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 159797064
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 142741389
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
4-(octadecylamino)butyl 2-(trimethylazaniumyl)ethyl phosphate
CID 13282785
[(Z)-tetracos-15-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922751
[(Z)-icos-11-enyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 58922700

Frequently Asked Questions

What is the IUPAC name of 18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate (CID 11570943) is 18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCc1ccc([124I])cc1.
What is the InChIKey of 18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZOAIEFWMQLYMTF-PEHXSSJGSA-N. The full InChI is InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/i30-3.
What are the key properties of 18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate?
18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 634.63 g/mol, XLogP of 8.28, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 11570943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).