3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane

C19H38N+ — CID 158696241

IUPAC3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane
SMILESC.C.CCc1ccc(C[N+](C)(C)CCC(C)(C)C)cc1
InChIInChI=1S/C17H30N.2CH4/c1-7-15-8-10-16(11-9-15)14-18(5,6)13-12-17(2,3)4;;/h8-11H,7,12-14H2,1-6H3;2*1H4/q+1;;
InChIKeyIGZDJXPAWLOLJP-UHFFFAOYSA-N
MW280.52 g/mol
LogP5.53
Rot. Bonds5

About 3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane

3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane (PubChem CID 158696241) has the molecular formula C19H38N+ and a molecular weight of 280.52 g/mol. Its IUPAC name is 3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane.

Molecular Properties

Compound Name3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane
PubChem CID158696241
Molecular FormulaC19H38N+
Molecular Weight280.52 g/mol
Exact Mass280.30
IUPAC Name3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane
SMILESC.C.CCc1ccc(C[N+](C)(C)CCC(C)(C)C)cc1
InChIInChI=1S/C17H30N.2CH4/c1-7-15-8-10-16(11-9-15)14-18(5,6)13-12-17(2,3)4;;/h8-11H,7,12-14H2,1-6H3;2*1H4/q+1;;
InChIKeyIGZDJXPAWLOLJP-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.52
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane?
The IUPAC name of 3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane (CID 158696241) is 3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane.
What is the SMILES notation for 3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane?
The canonical SMILES for 3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane is C.C.CCc1ccc(C[N+](C)(C)CCC(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane?
The InChIKey is IGZDJXPAWLOLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N.2CH4/c1-7-15-8-10-16(11-9-15)14-18(5,6)13-12-17(2,3)4;;/h8-11H,7,12-14H2,1-6H3;2*1H4/q+1;;.
What are the key properties of 3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane?
3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane has a molecular weight of 280.52 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl-[(4-ethylphenyl)methyl]-dimethylazanium;methane is sourced from PubChem (CID 158696241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).