(2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride

C28H58ClNO2 — CID 131887004

IUPAC(2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C28H58NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-29(3,4)27-28(30)31-26-24-22-20-18-16-14-12-10-8-6-2;/h5-27H2,1-4H3;1H/q+1;/p-1
InChIKeyUUPKEFBLLVQDSS-UHFFFAOYSA-M
MW476.23 g/mol
LogP5.45
Rot. Bonds24

About (2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride

(2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride (PubChem CID 131887004) has the molecular formula C28H58ClNO2 and a molecular weight of 476.23 g/mol. Its IUPAC name is (2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride.

Molecular Properties

Compound Name(2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride
PubChem CID131887004
Molecular FormulaC28H58ClNO2
Molecular Weight476.23 g/mol
Exact Mass475.42
IUPAC Name(2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride
SMILESCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCCCCCCCC.[Cl-]
InChIInChI=1S/C28H58NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-29(3,4)27-28(30)31-26-24-22-20-18-16-14-12-10-8-6-2;/h5-27H2,1-4H3;1H/q+1;/p-1
InChIKeyUUPKEFBLLVQDSS-UHFFFAOYSA-M
XLogP5.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.23
LogP ≤ 55.45
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'}

Analyze (2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride?
The IUPAC name of (2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride (CID 131887004) is (2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride.
What is the SMILES notation for (2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride?
The canonical SMILES for (2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride is CCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCCCCCCCC.[Cl-].
What is the InChIKey of (2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride?
The InChIKey is UUPKEFBLLVQDSS-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H58NO2.ClH/c1-5-7-9-11-13-15-17-19-21-23-25-29(3,4)27-28(30)31-26-24-22-20-18-16-14-12-10-8-6-2;/h5-27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride?
(2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride has a molecular weight of 476.23 g/mol, XLogP of 5.45, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecoxy-2-oxoethyl)-dodecyl-dimethylazanium chloride is sourced from PubChem (CID 131887004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).