[19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate

C28H51INO4P — CID 11585349

IUPAC[19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate
SMILESC[N+](C)(C)CC(CCCCCCCCCCCCCCCCCc1ccc([125I])cc1)OP(=O)([O-])O
InChIInChI=1S/C28H51INO4P/c1-30(2,3)25-28(34-35(31,32)33)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-26-21-23-27(29)24-22-26/h21-24,28H,4-20,25H2,1-3H3,(H-,31,32,33)/i29-2
InChIKeyDWVCLMLTJGFONJ-FRTDBYGKSA-N
MW621.60 g/mol
LogP7.63
Rot. Bonds22

About [19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate

[19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate (PubChem CID 11585349) has the molecular formula C28H51INO4P and a molecular weight of 621.60 g/mol. Its IUPAC name is [19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate.

Molecular Properties

Compound Name[19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate
PubChem CID11585349
Molecular FormulaC28H51INO4P
Molecular Weight621.60 g/mol
Exact Mass621.26
IUPAC Name[19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate
SMILESC[N+](C)(C)CC(CCCCCCCCCCCCCCCCCc1ccc([125I])cc1)OP(=O)([O-])O
InChIInChI=1S/C28H51INO4P/c1-30(2,3)25-28(34-35(31,32)33)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-26-21-23-27(29)24-22-26/h21-24,28H,4-20,25H2,1-3H3,(H-,31,32,33)/i29-2
InChIKeyDWVCLMLTJGFONJ-FRTDBYGKSA-N
XLogP7.63
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.60
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

Analyze [19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
CID 87076756
[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate
CID 25154167
trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003
[3-amino-7-(4-hexylphenyl)heptyl]phosphonic acid
CID 10150154
[(2R)-2,3-dihydroxypropyl] 1-(trimethylazaniumyl)octan-2-yl phosphate
CID 172699955
2-[hydroxy-[12-(4-iodophenyl)dodecoxy]phosphoryl]oxyethyl-trimethylazanium
CID 18471596
1-(4-hexylphenyl)hexyl phenyl hydrogen phosphate
CID 90869742
tripotassium;[4-(4-butylphenyl)-1-phosphonatobutyl]-hydroxyphosphinate
CID 139611431
2-(trimethylazaniumyl)ethyl phosphate;trimethyl-[(Z)-2-phosphonooxyhexacos-17-enyl]azanium
CID 172849314
2-[hydroxy-[3-[12-(3-(125I)iodophenyl)dodecoxy]-2-methoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
CID 3081203
18-(4-iodophenyl)octadecyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11570943

Frequently Asked Questions

What is the IUPAC name of [19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate?
The IUPAC name of [19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate (CID 11585349) is [19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate.
What is the SMILES notation for [19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate?
The canonical SMILES for [19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate is C[N+](C)(C)CC(CCCCCCCCCCCCCCCCCc1ccc([125I])cc1)OP(=O)([O-])O.
What is the InChIKey of [19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate?
The InChIKey is DWVCLMLTJGFONJ-FRTDBYGKSA-N. The full InChI is InChI=1S/C28H51INO4P/c1-30(2,3)25-28(34-35(31,32)33)20-18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-26-21-23-27(29)24-22-26/h21-24,28H,4-20,25H2,1-3H3,(H-,31,32,33)/i29-2.
What are the key properties of [19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate?
[19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate has a molecular weight of 621.60 g/mol, XLogP of 7.63, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [19-(4-iodophenyl)-1-(trimethylazaniumyl)nonadecan-2-yl] hydrogen phosphate is sourced from PubChem (CID 11585349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).