2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride

C22H38ClNO — CID 26754

IUPAC2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride
SMILESCCc1ccccc1C1(OCC[NH+](C)C)CCCCC1C(C)(C)C.[Cl-]
InChIInChI=1S/C22H37NO.ClH/c1-7-18-12-8-9-13-19(18)22(24-17-16-23(5)6)15-11-10-14-20(22)21(2,3)4;/h8-9,12-13,20H,7,10-11,14-17H2,1-6H3;1H
InChIKeyXTTIXICHABWNBW-UHFFFAOYSA-N
MW368.01 g/mol
LogP0.85
Rot. Bonds6

About 2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride

2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride (PubChem CID 26754) has the molecular formula C22H38ClNO and a molecular weight of 368.01 g/mol. Its IUPAC name is 2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride.

Molecular Properties

Compound Name2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride
PubChem CID26754
Molecular FormulaC22H38ClNO
Molecular Weight368.01 g/mol
Exact Mass367.26
IUPAC Name2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride
SMILESCCc1ccccc1C1(OCC[NH+](C)C)CCCCC1C(C)(C)C.[Cl-]
InChIInChI=1S/C22H37NO.ClH/c1-7-18-12-8-9-13-19(18)22(24-17-16-23(5)6)15-11-10-14-20(22)21(2,3)4;/h8-9,12-13,20H,7,10-11,14-17H2,1-6H3;1H
InChIKeyXTTIXICHABWNBW-UHFFFAOYSA-N
XLogP0.85
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.01
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride?
The IUPAC name of 2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride (CID 26754) is 2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride.
What is the SMILES notation for 2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride?
The canonical SMILES for 2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride is CCc1ccccc1C1(OCC[NH+](C)C)CCCCC1C(C)(C)C.[Cl-].
What is the InChIKey of 2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride?
The InChIKey is XTTIXICHABWNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO.ClH/c1-7-18-12-8-9-13-19(18)22(24-17-16-23(5)6)15-11-10-14-20(22)21(2,3)4;/h8-9,12-13,20H,7,10-11,14-17H2,1-6H3;1H.
What are the key properties of 2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride?
2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride has a molecular weight of 368.01 g/mol, XLogP of 0.85, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-1-(2-ethylphenyl)cyclohexyl]oxyethyl-dimethylazanium chloride is sourced from PubChem (CID 26754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).