[(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C27H49INO6P — CID 10077906

IUPAC[(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCO[C@@H](COCCCCCCCCCCCCc1cccc(I)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/t27-/m0/s1
InChIKeyZSEKDUVBISKQAJ-MHZLTWQESA-N
MW641.57 g/mol
LogP5.97
Rot. Bonds23

About [(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 10077906) has the molecular formula C27H49INO6P and a molecular weight of 641.57 g/mol. Its IUPAC name is [(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID10077906
Molecular FormulaC27H49INO6P
Molecular Weight641.57 g/mol
Exact Mass641.23
IUPAC Name[(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCO[C@@H](COCCCCCCCCCCCCc1cccc(I)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/t27-/m0/s1
InChIKeyZSEKDUVBISKQAJ-MHZLTWQESA-N
XLogP5.97
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.57
LogP ≤ 55.97
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'}

Analyze [(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 10077906) is [(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CO[C@@H](COCCCCCCCCCCCCc1cccc(I)c1)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is ZSEKDUVBISKQAJ-MHZLTWQESA-N. 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/t27-/m0/s1.
What are the key properties of [(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 641.57 g/mol, XLogP of 5.97, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[12-(3-iodophenyl)dodecoxy]-2-methoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 10077906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).