2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium

C23H40NO+ — CID 163673715

IUPAC2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium
SMILESCC1CCCC(COCC[N+](C)(C)C)(c2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C23H40NO/c1-19-10-9-13-23(17-19,18-25-15-14-24(5,6)7)21-12-8-11-20(16-21)22(2,3)4/h8,11-12,16,19H,9-10,13-15,17-18H2,1-7H3/q+1
InChIKeyCXIOTWKIFVSJIX-UHFFFAOYSA-N
MW346.58 g/mol
LogP5.15
Rot. Bonds6

About 2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium

2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium (PubChem CID 163673715) has the molecular formula C23H40NO+ and a molecular weight of 346.58 g/mol. Its IUPAC name is 2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium
PubChem CID163673715
Molecular FormulaC23H40NO+
Molecular Weight346.58 g/mol
Exact Mass346.31
IUPAC Name2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium
SMILESCC1CCCC(COCC[N+](C)(C)C)(c2cccc(C(C)(C)C)c2)C1
InChIInChI=1S/C23H40NO/c1-19-10-9-13-23(17-19,18-25-15-14-24(5,6)7)21-12-8-11-20(16-21)22(2,3)4/h8,11-12,16,19H,9-10,13-15,17-18H2,1-7H3/q+1
InChIKeyCXIOTWKIFVSJIX-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

Diethyl-{2-[2-(1-phenyl-cyclopentylmethoxy)-ethoxy]-ethyl}-amine
CID 9948957
Triethylamine, 2-(phenethyloxy)-
CID 213755
N,N-diethyl-2-[(1R,2R)-2-phenylcyclohexyl]oxyethanamine;hydrochloride
CID 70682929
N,N-diethyl-2-[(1S,2R)-2-phenylcyclohexyl]oxyethanamine;hydrochloride
CID 70695519
Ethylamine, N,N-dimethyl-2-(phenethyloxy)-
CID 33467
Triethylamine, 1,1'-dimethyl-2''-(phenethyloxy)-
CID 213756
Triethylamine, 2-((2,6-dimethylphenethyl)oxy)-
CID 213758
Ammonium, diisopropyl(2-(2,2-diphenylethoxy)ethyl)methyl-, iodide
CID 59501
Ammonium, diisopropyl(2-(3,3-diphenylpropoxy)ethyl)methyl-, iodide
CID 59505
Triethylamine, 2-((p-methylphenethyl)oxy)-
CID 213370
N,N-Diethyl-2-(4-phenylbutoxy)ethan-1-amine
CID 213372
Triethylamine, 2-((m-(trifluoromethyl)phenethyl)oxy)-
CID 213808

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium?
The IUPAC name of 2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium (CID 163673715) is 2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium.
What is the SMILES notation for 2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium?
The canonical SMILES for 2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium is CC1CCCC(COCC[N+](C)(C)C)(c2cccc(C(C)(C)C)c2)C1.
What is the InChIKey of 2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium?
The InChIKey is CXIOTWKIFVSJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40NO/c1-19-10-9-13-23(17-19,18-25-15-14-24(5,6)7)21-12-8-11-20(16-21)22(2,3)4/h8,11-12,16,19H,9-10,13-15,17-18H2,1-7H3/q+1.
What are the key properties of 2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium?
2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium has a molecular weight of 346.58 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-tert-butylphenyl)-3-methylcyclohexyl]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 163673715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).