benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride

C29H44ClNO2 — CID 3038487

IUPACbenzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCC(=O)c1ccc(OCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C29H44NO2.ClH/c1-4-5-6-7-8-9-10-11-15-18-29(31)27-19-21-28(22-20-27)32-24-23-30(2,3)25-26-16-13-12-14-17-26;/h12-14,16-17,19-22H,4-11,15,18,23-25H2,1-3H3;1H/q+1;/p-1
InChIKeyIBNQLYMPUGQNLN-UHFFFAOYSA-M
MW474.13 g/mol
LogP4.45
Rot. Bonds17

About benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride

benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride (PubChem CID 3038487) has the molecular formula C29H44ClNO2 and a molecular weight of 474.13 g/mol. Its IUPAC name is benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride.

Molecular Properties

Compound Namebenzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride
PubChem CID3038487
Molecular FormulaC29H44ClNO2
Molecular Weight474.13 g/mol
Exact Mass473.31
IUPAC Namebenzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCC(=O)c1ccc(OCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
InChIInChI=1S/C29H44NO2.ClH/c1-4-5-6-7-8-9-10-11-15-18-29(31)27-19-21-28(22-20-27)32-24-23-30(2,3)25-26-16-13-12-14-17-26;/h12-14,16-17,19-22H,4-11,15,18,23-25H2,1-3H3;1H/q+1;/p-1
InChIKeyIBNQLYMPUGQNLN-UHFFFAOYSA-M
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.13
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride?
The IUPAC name of benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride (CID 3038487) is benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride.
What is the SMILES notation for benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride?
The canonical SMILES for benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride is CCCCCCCCCCCC(=O)c1ccc(OCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-].
What is the InChIKey of benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride?
The InChIKey is IBNQLYMPUGQNLN-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H44NO2.ClH/c1-4-5-6-7-8-9-10-11-15-18-29(31)27-19-21-28(22-20-27)32-24-23-30(2,3)25-26-16-13-12-14-17-26;/h12-14,16-17,19-22H,4-11,15,18,23-25H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride?
benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride has a molecular weight of 474.13 g/mol, XLogP of 4.45, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(4-dodecanoylphenoxy)ethyl]-dimethylazanium chloride is sourced from PubChem (CID 3038487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).