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

C25H46NO4P — CID 71817490

IUPAC2-[benzyl(dimethyl)azaniumyl]ethyl tetradecyl phosphate
SMILESCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C25H46NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-18-22-29-31(27,28)30-23-21-26(2,3)24-25-19-16-15-17-20-25/h15-17,19-20H,4-14,18,21-24H2,1-3H3
InChIKeySOLQENRMPNVMAI-UHFFFAOYSA-N
MW455.62 g/mol
LogP6.47
Rot. Bonds20

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

2-[benzyl(dimethyl)azaniumyl]ethyl tetradecyl phosphate (PubChem CID 71817490) has the molecular formula C25H46NO4P and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-[benzyl(dimethyl)azaniumyl]ethyl tetradecyl phosphate.

Molecular Properties

Compound Name2-[benzyl(dimethyl)azaniumyl]ethyl tetradecyl phosphate
PubChem CID71817490
Molecular FormulaC25H46NO4P
Molecular Weight455.62 g/mol
Exact Mass455.32
IUPAC Name2-[benzyl(dimethyl)azaniumyl]ethyl tetradecyl phosphate
SMILESCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1
InChIInChI=1S/C25H46NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-18-22-29-31(27,28)30-23-21-26(2,3)24-25-19-16-15-17-20-25/h15-17,19-20H,4-14,18,21-24H2,1-3H3
InChIKeySOLQENRMPNVMAI-UHFFFAOYSA-N
XLogP6.47
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.47
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 tetradecyl phosphate?
The IUPAC name of 2-[benzyl(dimethyl)azaniumyl]ethyl tetradecyl phosphate (CID 71817490) is 2-[benzyl(dimethyl)azaniumyl]ethyl tetradecyl phosphate.
What is the SMILES notation for 2-[benzyl(dimethyl)azaniumyl]ethyl tetradecyl phosphate?
The canonical SMILES for 2-[benzyl(dimethyl)azaniumyl]ethyl tetradecyl phosphate is CCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(dimethyl)azaniumyl]ethyl tetradecyl phosphate?
The InChIKey is SOLQENRMPNVMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-18-22-29-31(27,28)30-23-21-26(2,3)24-25-19-16-15-17-20-25/h15-17,19-20H,4-14,18,21-24H2,1-3H3.
What are the key properties of 2-[benzyl(dimethyl)azaniumyl]ethyl tetradecyl phosphate?
2-[benzyl(dimethyl)azaniumyl]ethyl tetradecyl phosphate has a molecular weight of 455.62 g/mol, XLogP of 6.47, 20 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 tetradecyl phosphate is sourced from PubChem (CID 71817490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).