(4-tert-butylphenyl)methyl-triethylazanium bromide

C17H30BrN — CID 89051446

IUPAC(4-tert-butylphenyl)methyl-triethylazanium bromide
SMILESCC[N+](CC)(CC)Cc1ccc(C(C)(C)C)cc1.[Br-]
InChIInChI=1S/C17H30N.BrH/c1-7-18(8-2,9-3)14-15-10-12-16(13-11-15)17(4,5)6;/h10-13H,7-9,14H2,1-6H3;1H/q+1;/p-1
InChIKeyBEJGJKAJRHYZLK-UHFFFAOYSA-M
MW328.34 g/mol
LogP1.36
Rot. Bonds5

About (4-tert-butylphenyl)methyl-triethylazanium bromide

(4-tert-butylphenyl)methyl-triethylazanium bromide (PubChem CID 89051446) has the molecular formula C17H30BrN and a molecular weight of 328.34 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl-triethylazanium bromide.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl-triethylazanium bromide
PubChem CID89051446
Molecular FormulaC17H30BrN
Molecular Weight328.34 g/mol
Exact Mass327.16
IUPAC Name(4-tert-butylphenyl)methyl-triethylazanium bromide
SMILESCC[N+](CC)(CC)Cc1ccc(C(C)(C)C)cc1.[Br-]
InChIInChI=1S/C17H30N.BrH/c1-7-18(8-2,9-3)14-15-10-12-16(13-11-15)17(4,5)6;/h10-13H,7-9,14H2,1-6H3;1H/q+1;/p-1
InChIKeyBEJGJKAJRHYZLK-UHFFFAOYSA-M
XLogP1.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 51.36
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 (4-tert-butylphenyl)methyl-triethylazanium bromide?
The IUPAC name of (4-tert-butylphenyl)methyl-triethylazanium bromide (CID 89051446) is (4-tert-butylphenyl)methyl-triethylazanium bromide.
What is the SMILES notation for (4-tert-butylphenyl)methyl-triethylazanium bromide?
The canonical SMILES for (4-tert-butylphenyl)methyl-triethylazanium bromide is CC[N+](CC)(CC)Cc1ccc(C(C)(C)C)cc1.[Br-].
What is the InChIKey of (4-tert-butylphenyl)methyl-triethylazanium bromide?
The InChIKey is BEJGJKAJRHYZLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H30N.BrH/c1-7-18(8-2,9-3)14-15-10-12-16(13-11-15)17(4,5)6;/h10-13H,7-9,14H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (4-tert-butylphenyl)methyl-triethylazanium bromide?
(4-tert-butylphenyl)methyl-triethylazanium bromide has a molecular weight of 328.34 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl-triethylazanium bromide is sourced from PubChem (CID 89051446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).