2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate

C27H50NO4P — CID 71817488

IUPAC2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C27H50NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31-33(29,30)32-25-23-28(2,3)26-27-21-18-17-19-22-27/h17-19,21-22H,4-16,20,23-26H2,1-3H3
InChIKeyBANKRNWBGKQIKO-UHFFFAOYSA-N
MW483.67 g/mol
LogP7.25
Rot. Bonds22

About 2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate

2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate (PubChem CID 71817488) has the molecular formula C27H50NO4P and a molecular weight of 483.67 g/mol. Its IUPAC name is 2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate.

Molecular Properties

Compound Name2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate
PubChem CID71817488
Molecular FormulaC27H50NO4P
Molecular Weight483.67 g/mol
Exact Mass483.35
IUPAC Name2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C27H50NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31-33(29,30)32-25-23-28(2,3)26-27-21-18-17-19-22-27/h17-19,21-22H,4-16,20,23-26H2,1-3H3
InChIKeyBANKRNWBGKQIKO-UHFFFAOYSA-N
XLogP7.25
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.67
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate?
The IUPAC name of 2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate (CID 71817488) is 2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate.
What is the SMILES notation for 2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate?
The canonical SMILES for 2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate is CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate?
The InChIKey is BANKRNWBGKQIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-24-31-33(29,30)32-25-23-28(2,3)26-27-21-18-17-19-22-27/h17-19,21-22H,4-16,20,23-26H2,1-3H3.
What are the key properties of 2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate?
2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate has a molecular weight of 483.67 g/mol, XLogP of 7.25, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(dimethyl)azaniumyl]ethyl hexadecyl phosphate is sourced from PubChem (CID 71817488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).