(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride

C27H47Cl2NO2 — CID 51059969

IUPAC(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C27H47ClNO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-26(27(30)31-6-2)29(3,4)23-24-19-21-25(28)22-20-24;/h19-22,26H,5-18,23H2,1-4H3;1H/q+1;/p-1
InChIKeyLXWRLMFHCGVGGC-UHFFFAOYSA-M
MW488.58 g/mol
LogP4.94
Rot. Bonds18

About (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride

(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride (PubChem CID 51059969) has the molecular formula C27H47Cl2NO2 and a molecular weight of 488.58 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride
PubChem CID51059969
Molecular FormulaC27H47Cl2NO2
Molecular Weight488.58 g/mol
Exact Mass487.30
IUPAC Name(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccc(Cl)cc1.[Cl-]
InChIInChI=1S/C27H47ClNO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-26(27(30)31-6-2)29(3,4)23-24-19-21-25(28)22-20-24;/h19-22,26H,5-18,23H2,1-4H3;1H/q+1;/p-1
InChIKeyLXWRLMFHCGVGGC-UHFFFAOYSA-M
XLogP4.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.94
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 (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride?
The IUPAC name of (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride (CID 51059969) is (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride.
What is the SMILES notation for (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride?
The canonical SMILES for (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride is CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccc(Cl)cc1.[Cl-].
What is the InChIKey of (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride?
The InChIKey is LXWRLMFHCGVGGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H47ClNO2.ClH/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-26(27(30)31-6-2)29(3,4)23-24-19-21-25(28)22-20-24;/h19-22,26H,5-18,23H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride?
(4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride has a molecular weight of 488.58 g/mol, XLogP of 4.94, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium chloride is sourced from PubChem (CID 51059969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).