2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride

C23H34ClNO2 — CID 17799

IUPAC2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride
SMILESCc1cccc(C)c1C(OCCOCC[NH+](C)C)c1c(C)cccc1C.[Cl-]
InChIInChI=1S/C23H33NO2.ClH/c1-17-9-7-10-18(2)21(17)23(22-19(3)11-8-12-20(22)4)26-16-15-25-14-13-24(5)6;/h7-12,23H,13-16H2,1-6H3;1H
InChIKeyWDIZLVLUDKKQLC-UHFFFAOYSA-N
MW391.98 g/mol
LogP0.19
Rot. Bonds9

About 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride

2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride (PubChem CID 17799) has the molecular formula C23H34ClNO2 and a molecular weight of 391.98 g/mol. Its IUPAC name is 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride
PubChem CID17799
Molecular FormulaC23H34ClNO2
Molecular Weight391.98 g/mol
Exact Mass391.23
IUPAC Name2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride
SMILESCc1cccc(C)c1C(OCCOCC[NH+](C)C)c1c(C)cccc1C.[Cl-]
InChIInChI=1S/C23H33NO2.ClH/c1-17-9-7-10-18(2)21(17)23(22-19(3)11-8-12-20(22)4)26-16-15-25-14-13-24(5)6;/h7-12,23H,13-16H2,1-6H3;1H
InChIKeyWDIZLVLUDKKQLC-UHFFFAOYSA-N
XLogP0.19
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.98
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride?
The IUPAC name of 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride (CID 17799) is 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride.
What is the SMILES notation for 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride?
The canonical SMILES for 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride is Cc1cccc(C)c1C(OCCOCC[NH+](C)C)c1c(C)cccc1C.[Cl-].
What is the InChIKey of 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride?
The InChIKey is WDIZLVLUDKKQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2.ClH/c1-17-9-7-10-18(2)21(17)23(22-19(3)11-8-12-20(22)4)26-16-15-25-14-13-24(5)6;/h7-12,23H,13-16H2,1-6H3;1H.
What are the key properties of 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride?
2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride has a molecular weight of 391.98 g/mol, XLogP of 0.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2,6-dimethylphenyl)methoxy]ethoxy]ethyl-dimethylazanium chloride is sourced from PubChem (CID 17799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).