(2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

C33H62NO6P — CID 44578070

IUPAC(2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC(COCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C33H62NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-38-33(30-37-29-32-24-21-20-22-25-32)31-40-41(35,36)39-28-26-34(2,3)4/h20-22,24-25,33H,5-19,23,26-31H2,1-4H3
InChIKeyVAHISUGYUVNQGC-UHFFFAOYSA-N
MW599.83 g/mol
LogP8.06
Rot. Bonds29

About (2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate

(2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 44578070) has the molecular formula C33H62NO6P and a molecular weight of 599.83 g/mol. Its IUPAC name is (2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name(2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID44578070
Molecular FormulaC33H62NO6P
Molecular Weight599.83 g/mol
Exact Mass599.43
IUPAC Name(2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOC(COCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C33H62NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-38-33(30-37-29-32-24-21-20-22-25-32)31-40-41(35,36)39-28-26-34(2,3)4/h20-22,24-25,33H,5-19,23,26-31H2,1-4H3
InChIKeyVAHISUGYUVNQGC-UHFFFAOYSA-N
XLogP8.06
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.83
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2-octadecoxy-3-phenylmethoxypropyl) 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 (2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of (2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate (CID 44578070) is (2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for (2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for (2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCCCCCCOC(COCc1ccccc1)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of (2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is VAHISUGYUVNQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-38-33(30-37-29-32-24-21-20-22-25-32)31-40-41(35,36)39-28-26-34(2,3)4/h20-22,24-25,33H,5-19,23,26-31H2,1-4H3.
What are the key properties of (2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate?
(2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 599.83 g/mol, XLogP of 8.06, 29 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octadecoxy-3-phenylmethoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 44578070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).