(1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride

C28H50ClNO3 — CID 51059961

IUPAC(1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccc(OC)cc1.[Cl-]
InChIInChI=1S/C28H50NO3.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-27(28(30)32-7-2)29(3,4)24-25-20-22-26(31-5)23-21-25;/h20-23,27H,6-19,24H2,1-5H3;1H/q+1;/p-1
InChIKeyHUWMWNURJLABOG-UHFFFAOYSA-M
MW484.17 g/mol
LogP4.30
Rot. Bonds19

About (1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride

(1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride (PubChem CID 51059961) has the molecular formula C28H50ClNO3 and a molecular weight of 484.17 g/mol. Its IUPAC name is (1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride.

Molecular Properties

Compound Name(1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride
PubChem CID51059961
Molecular FormulaC28H50ClNO3
Molecular Weight484.17 g/mol
Exact Mass483.35
IUPAC Name(1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride
SMILESCCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccc(OC)cc1.[Cl-]
InChIInChI=1S/C28H50NO3.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-27(28(30)32-7-2)29(3,4)24-25-20-22-26(31-5)23-21-25;/h20-23,27H,6-19,24H2,1-5H3;1H/q+1;/p-1
InChIKeyHUWMWNURJLABOG-UHFFFAOYSA-M
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.17
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride?
The IUPAC name of (1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride (CID 51059961) is (1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride.
What is the SMILES notation for (1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride?
The canonical SMILES for (1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride is CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccc(OC)cc1.[Cl-].
What is the InChIKey of (1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride?
The InChIKey is HUWMWNURJLABOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H50NO3.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-27(28(30)32-7-2)29(3,4)24-25-20-22-26(31-5)23-21-25;/h20-23,27H,6-19,24H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride?
(1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride has a molecular weight of 484.17 g/mol, XLogP of 4.30, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxohexadecan-2-yl)-[(4-methoxyphenyl)methyl]-dimethylazanium chloride is sourced from PubChem (CID 51059961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).