(4-butan-2-ylphenyl)-trimethylazanium;methane

C15H30N+ — CID 158922564

IUPAC(4-butan-2-ylphenyl)-trimethylazanium;methane
SMILESC.C.CCC(C)c1ccc([N+](C)(C)C)cc1
InChIInChI=1S/C13H22N.2CH4/c1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;;/h7-11H,6H2,1-5H3;2*1H4/q+1;;
InChIKeyJIAFRHRXZXYZOY-UHFFFAOYSA-N
MW224.41 g/mol
LogP4.67
Rot. Bonds3

About (4-butan-2-ylphenyl)-trimethylazanium;methane

(4-butan-2-ylphenyl)-trimethylazanium;methane (PubChem CID 158922564) has the molecular formula C15H30N+ and a molecular weight of 224.41 g/mol. Its IUPAC name is (4-butan-2-ylphenyl)-trimethylazanium;methane.

Molecular Properties

Compound Name(4-butan-2-ylphenyl)-trimethylazanium;methane
PubChem CID158922564
Molecular FormulaC15H30N+
Molecular Weight224.41 g/mol
Exact Mass224.24
IUPAC Name(4-butan-2-ylphenyl)-trimethylazanium;methane
SMILESC.C.CCC(C)c1ccc([N+](C)(C)C)cc1
InChIInChI=1S/C13H22N.2CH4/c1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;;/h7-11H,6H2,1-5H3;2*1H4/q+1;;
InChIKeyJIAFRHRXZXYZOY-UHFFFAOYSA-N
XLogP4.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Crystal Violet
CID 11057
Dimethyl-p-toluidine
CID 7471
Malachite Green
CID 11294
Leucomalachite green
CID 67215
Bis(p-(dimethylamino)phenyl)methane
CID 7567
Leucocrystal Violet
CID 69048
Solvent Yellow 34
CID 10298
4-Isopropylaniline
CID 7464
Gentian violet cation
CID 3468
N-Ethyl-N-benzylaniline
CID 7098
Malachite green cation
CID 11295
N,N-dimethyl-m-toluidine
CID 8488

Frequently Asked Questions

What is the IUPAC name of (4-butan-2-ylphenyl)-trimethylazanium;methane?
The IUPAC name of (4-butan-2-ylphenyl)-trimethylazanium;methane (CID 158922564) is (4-butan-2-ylphenyl)-trimethylazanium;methane.
What is the SMILES notation for (4-butan-2-ylphenyl)-trimethylazanium;methane?
The canonical SMILES for (4-butan-2-ylphenyl)-trimethylazanium;methane is C.C.CCC(C)c1ccc([N+](C)(C)C)cc1.
What is the InChIKey of (4-butan-2-ylphenyl)-trimethylazanium;methane?
The InChIKey is JIAFRHRXZXYZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N.2CH4/c1-6-11(2)12-7-9-13(10-8-12)14(3,4)5;;/h7-11H,6H2,1-5H3;2*1H4/q+1;;.
What are the key properties of (4-butan-2-ylphenyl)-trimethylazanium;methane?
(4-butan-2-ylphenyl)-trimethylazanium;methane has a molecular weight of 224.41 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butan-2-ylphenyl)-trimethylazanium;methane is sourced from PubChem (CID 158922564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).