(4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide

C23H33BrN2O — CID 3026418

IUPAC(4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide
SMILESCC[N+](CC)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[Br-]
InChIInChI=1S/C23H32N2O.BrH/c1-5-25(6-2,19(3)4)18-17-23(22(24)26,20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,19H,5-6,17-18H2,1-4H3,(H-,24,26);1H
InChIKeyYPMKJPNGGDEZMM-UHFFFAOYSA-N
MW433.43 g/mol
LogP1.12
Rot. Bonds9

About (4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide

(4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide (PubChem CID 3026418) has the molecular formula C23H33BrN2O and a molecular weight of 433.43 g/mol. Its IUPAC name is (4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide.

Molecular Properties

Compound Name(4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide
PubChem CID3026418
Molecular FormulaC23H33BrN2O
Molecular Weight433.43 g/mol
Exact Mass432.18
IUPAC Name(4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide
SMILESCC[N+](CC)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[Br-]
InChIInChI=1S/C23H32N2O.BrH/c1-5-25(6-2,19(3)4)18-17-23(22(24)26,20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,19H,5-6,17-18H2,1-4H3,(H-,24,26);1H
InChIKeyYPMKJPNGGDEZMM-UHFFFAOYSA-N
XLogP1.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide
CID 3026428
(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium
CID 8277
5-methyl-2,2-diphenylhexanamide;hydrochloride
CID 175870176
2,2-diphenylhexanamide;hydrochloride
CID 142429226
(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide
CID 3031579
2-(4-methylphenyl)-2-phenylhexanamide;hydrochloride
CID 142429224
(9Z,12Z)-2,2-diphenyloctadeca-9,12-dienamide
CID 122703905
4-(2-methylimidazol-1-yl)-2,2-diphenylbutanamide;hydrobromide
CID 74221652
2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide
CID 3031584
4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide
CID 3088093
2-[(5-amino-5-oxo-4,4-diphenylpentyl)-(carboxymethyl)amino]acetic acid
CID 20556756

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide?
The IUPAC name of (4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide (CID 3026418) is (4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide.
What is the SMILES notation for (4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide?
The canonical SMILES for (4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide is CC[N+](CC)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[Br-].
What is the InChIKey of (4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide?
The InChIKey is YPMKJPNGGDEZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O.BrH/c1-5-25(6-2,19(3)4)18-17-23(22(24)26,20-13-9-7-10-14-20)21-15-11-8-12-16-21;/h7-16,19H,5-6,17-18H2,1-4H3,(H-,24,26);1H.
What are the key properties of (4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide?
(4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide has a molecular weight of 433.43 g/mol, XLogP of 1.12, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-oxo-3,3-diphenylbutyl)-diethyl-propan-2-ylazanium bromide is sourced from PubChem (CID 3026418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).