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

C29H54NO4P — CID 71817492

IUPAC2-[benzyl(dimethyl)azaniumyl]ethyl octadecyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C29H54NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-33-35(31,32)34-27-25-30(2,3)28-29-23-20-19-21-24-29/h19-21,23-24H,4-18,22,25-28H2,1-3H3
InChIKeySJLAKOVWTXAUNK-UHFFFAOYSA-N
MW511.73 g/mol
LogP8.03
Rot. Bonds24

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

2-[benzyl(dimethyl)azaniumyl]ethyl octadecyl phosphate (PubChem CID 71817492) has the molecular formula C29H54NO4P and a molecular weight of 511.73 g/mol. Its IUPAC name is 2-[benzyl(dimethyl)azaniumyl]ethyl octadecyl phosphate.

Molecular Properties

Compound Name2-[benzyl(dimethyl)azaniumyl]ethyl octadecyl phosphate
PubChem CID71817492
Molecular FormulaC29H54NO4P
Molecular Weight511.73 g/mol
Exact Mass511.38
IUPAC Name2-[benzyl(dimethyl)azaniumyl]ethyl octadecyl phosphate
SMILESCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C29H54NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-33-35(31,32)34-27-25-30(2,3)28-29-23-20-19-21-24-29/h19-21,23-24H,4-18,22,25-28H2,1-3H3
InChIKeySJLAKOVWTXAUNK-UHFFFAOYSA-N
XLogP8.03
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.73
LogP ≤ 58.03
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 octadecyl phosphate?
The IUPAC name of 2-[benzyl(dimethyl)azaniumyl]ethyl octadecyl phosphate (CID 71817492) is 2-[benzyl(dimethyl)azaniumyl]ethyl octadecyl phosphate.
What is the SMILES notation for 2-[benzyl(dimethyl)azaniumyl]ethyl octadecyl phosphate?
The canonical SMILES for 2-[benzyl(dimethyl)azaniumyl]ethyl octadecyl phosphate is CCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(dimethyl)azaniumyl]ethyl octadecyl phosphate?
The InChIKey is SJLAKOVWTXAUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-26-33-35(31,32)34-27-25-30(2,3)28-29-23-20-19-21-24-29/h19-21,23-24H,4-18,22,25-28H2,1-3H3.
What are the key properties of 2-[benzyl(dimethyl)azaniumyl]ethyl octadecyl phosphate?
2-[benzyl(dimethyl)azaniumyl]ethyl octadecyl phosphate has a molecular weight of 511.73 g/mol, XLogP of 8.03, 24 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 octadecyl phosphate is sourced from PubChem (CID 71817492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).