2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C27H50INO6P+ — CID 3081203

IUPAC2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCOC(COCCCCCCCCCCCCc1cccc([125I])c1)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H49INO6P/c1-29(2,3)19-21-34-36(30,31)35-24-27(32-4)23-33-20-14-12-10-8-6-5-7-9-11-13-16-25-17-15-18-26(28)22-25/h15,17-18,22,27H,5-14,16,19-21,23-24H2,1-4H3/p+1/i28-2
InChIKeyZSEKDUVBISKQAJ-LYCVTSOGSA-O
MW640.58 g/mol
LogP6.61
Rot. Bonds23

About 2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 3081203) has the molecular formula C27H50INO6P+ and a molecular weight of 640.58 g/mol. Its IUPAC name is 2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID3081203
Molecular FormulaC27H50INO6P+
Molecular Weight640.58 g/mol
Exact Mass640.24
IUPAC Name2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCOC(COCCCCCCCCCCCCc1cccc([125I])c1)COP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C27H49INO6P/c1-29(2,3)19-21-34-36(30,31)35-24-27(32-4)23-33-20-14-12-10-8-6-5-7-9-11-13-16-25-17-15-18-26(28)22-25/h15,17-18,22,27H,5-14,16,19-21,23-24H2,1-4H3/p+1/i28-2
InChIKeyZSEKDUVBISKQAJ-LYCVTSOGSA-O
XLogP6.61
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.58
LogP ≤ 56.61
H-Bond Donors ≤ 51
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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Related Compounds

12-(3-(125I)iodophenyl)dodecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 3038403
2-[[(2R)-3-henicos-10-enoxy-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91102329
2-[hydroxy-[(2R)-2-methoxy-3-[(Z)-octadec-6-enoxy]propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 87062997
2-[[(2R)-3-[(5Z,17Z)-docosa-5,17-dienoxy]-2-methoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 87062004
2-[hydroxy-[(2R)-2-methoxy-3-tetracos-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 90983675
2-[hydroxy-[(2R)-2-methoxy-3-nonadec-10-enoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 91478791
[3-[(3-hexadecoxy-2-methoxypropoxy)-hydroxyphosphoryl]oxyphenyl]methyl-trimethylazanium
CID 14992376
2-[hydroxy-[2-(3-octadecoxyphenyl)ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 142741390
2-[[(2R)-2,3-didecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 137333771
2-[hydroxy-[2-methoxy-3-(2-oxooctadecoxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 10347150
2-[[(2R)-2,3-bis(10-phenyldecanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100939635
2-[[(2R)-2-amino-3-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 11813200

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 3081203) is 2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is COC(COCCCCCCCCCCCCc1cccc([125I])c1)COP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is ZSEKDUVBISKQAJ-LYCVTSOGSA-O. The full InChI is InChI=1S/C27H49INO6P/c1-29(2,3)19-21-34-36(30,31)35-24-27(32-4)23-33-20-14-12-10-8-6-5-7-9-11-13-16-25-17-15-18-26(28)22-25/h15,17-18,22,27H,5-14,16,19-21,23-24H2,1-4H3/p+1/i28-2.
What are the key properties of 2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 640.58 g/mol, XLogP of 6.61, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 3081203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).