12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate

C23H41INO4P — CID 3038403

IUPAC12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCc1cccc([125I])c1
InChIInChI=1S/C23H41INO4P/c1-25(2,3)18-20-29-30(26,27)28-19-13-11-9-7-5-4-6-8-10-12-15-22-16-14-17-23(24)21-22/h14,16-17,21H,4-13,15,18-20H2,1-3H3/i24-2
InChIKeyNXYBYCLSPHNESC-XXFZXMJFSA-N
MW551.46 g/mol
LogP5.94
Rot. Bonds18

About 12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate

12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 3038403) has the molecular formula C23H41INO4P and a molecular weight of 551.46 g/mol. Its IUPAC name is 12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID3038403
Molecular FormulaC23H41INO4P
Molecular Weight551.46 g/mol
Exact Mass551.18
IUPAC Name12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCc1cccc([125I])c1
InChIInChI=1S/C23H41INO4P/c1-25(2,3)18-20-29-30(26,27)28-19-13-11-9-7-5-4-6-8-10-12-15-22-16-14-17-23(24)21-22/h14,16-17,21H,4-13,15,18-20H2,1-3H3/i24-2
InChIKeyNXYBYCLSPHNESC-XXFZXMJFSA-N
XLogP5.94
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.46
LogP ≤ 55.94
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

18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11570943
2-(3-octadecoxyphenyl)ethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 142741389
2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 3081203
32-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydotriacontyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11366358
henicosyl 2-(trimethylazaniumyl)ethyl phosphate
CID 24836767
decyl(trimethyl)azanium;dioctyl phosphate
CID 170436179
[(6E,8E,10E,12E)-13-phenyltrideca-6,8,10,12-tetraenyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 23730352
3-decoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978552
3-octoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 134978239
[4-oxo-2-[(3-tridecoxyphenyl)methyl]hexyl] 3-(trimethylazaniumyl)propyl phosphate
CID 172684706
4-phenylmethoxynonadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 15735677
2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741390

Frequently Asked Questions

What is the IUPAC name of 12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate (CID 3038403) is 12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCc1cccc([125I])c1.
What is the InChIKey of 12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is NXYBYCLSPHNESC-XXFZXMJFSA-N. The full InChI is InChI=1S/C23H41INO4P/c1-25(2,3)18-20-29-30(26,27)28-19-13-11-9-7-5-4-6-8-10-12-15-22-16-14-17-23(24)21-22/h14,16-17,21H,4-13,15,18-20H2,1-3H3/i24-2.
What are the key properties of 12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate?
12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 551.46 g/mol, XLogP of 5.94, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 3038403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).