2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

C22H32NO6P — CID 24802078

IUPAC2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H32NO6P/c1-23(2,3)14-15-28-30(24,25)29-19-22(27-17-21-12-8-5-9-13-21)18-26-16-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3
InChIKeySAFMOEAXGRUPBZ-UHFFFAOYSA-N
MW437.47 g/mol
LogP3.00
Rot. Bonds14

About 2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate

2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24802078) has the molecular formula C22H32NO6P and a molecular weight of 437.47 g/mol. Its IUPAC name is 2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24802078
Molecular FormulaC22H32NO6P
Molecular Weight437.47 g/mol
Exact Mass437.20
IUPAC Name2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESC[N+](C)(C)CCOP(=O)([O-])OCC(COCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C22H32NO6P/c1-23(2,3)14-15-28-30(24,25)29-19-22(27-17-21-12-8-5-9-13-21)18-26-16-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3
InChIKeySAFMOEAXGRUPBZ-UHFFFAOYSA-N
XLogP3.00
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of 2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate (CID 24802078) is 2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for 2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for 2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate is C[N+](C)(C)CCOP(=O)([O-])OCC(COCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is SAFMOEAXGRUPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32NO6P/c1-23(2,3)14-15-28-30(24,25)29-19-22(27-17-21-12-8-5-9-13-21)18-26-16-20-10-6-4-7-11-20/h4-13,22H,14-19H2,1-3H3.
What are the key properties of 2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate?
2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 437.47 g/mol, XLogP of 3.00, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(phenylmethoxy)propyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24802078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).