2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium

C36H53F3NO4+ — CID 18319124

IUPAC2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium
SMILESCCCCCCCCCCCC[N+](C)(CCOc1ccc(CCC(=O)C(F)(F)F)cc1Cc1ccccc1)CC(=O)OCC
InChIInChI=1S/C36H53F3NO4/c1-4-6-7-8-9-10-11-12-13-17-24-40(3,29-35(42)43-5-2)25-26-44-33-22-20-31(21-23-34(41)36(37,38)39)28-32(33)27-30-18-15-14-16-19-30/h14-16,18-20,22,28H,4-13,17,21,23-27,29H2,1-3H3/q+1
InChIKeyIVQVCQFDOMUTPF-UHFFFAOYSA-N
MW620.82 g/mol
LogP8.65
Rot. Bonds23

About 2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium

2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium (PubChem CID 18319124) has the molecular formula C36H53F3NO4+ and a molecular weight of 620.82 g/mol. Its IUPAC name is 2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium.

Molecular Properties

Compound Name2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium
PubChem CID18319124
Molecular FormulaC36H53F3NO4+
Molecular Weight620.82 g/mol
Exact Mass620.39
IUPAC Name2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium
SMILESCCCCCCCCCCCC[N+](C)(CCOc1ccc(CCC(=O)C(F)(F)F)cc1Cc1ccccc1)CC(=O)OCC
InChIInChI=1S/C36H53F3NO4/c1-4-6-7-8-9-10-11-12-13-17-24-40(3,29-35(42)43-5-2)25-26-44-33-22-20-31(21-23-34(41)36(37,38)39)28-32(33)27-30-18-15-14-16-19-30/h14-16,18-20,22,28H,4-13,17,21,23-27,29H2,1-3H3/q+1
InChIKeyIVQVCQFDOMUTPF-UHFFFAOYSA-N
XLogP8.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium?
The IUPAC name of 2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium (CID 18319124) is 2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium.
What is the SMILES notation for 2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium?
The canonical SMILES for 2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium is CCCCCCCCCCCC[N+](C)(CCOc1ccc(CCC(=O)C(F)(F)F)cc1Cc1ccccc1)CC(=O)OCC.
What is the InChIKey of 2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium?
The InChIKey is IVQVCQFDOMUTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53F3NO4/c1-4-6-7-8-9-10-11-12-13-17-24-40(3,29-35(42)43-5-2)25-26-44-33-22-20-31(21-23-34(41)36(37,38)39)28-32(33)27-30-18-15-14-16-19-30/h14-16,18-20,22,28H,4-13,17,21,23-27,29H2,1-3H3/q+1.
What are the key properties of 2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium?
2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium has a molecular weight of 620.82 g/mol, XLogP of 8.65, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]ethyl-dodecyl-(2-ethoxy-2-oxoethyl)-methylazanium is sourced from PubChem (CID 18319124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).