(4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide

C25H37BrN2O — CID 3026428

IUPAC(4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide
SMILESCC(C)[N+](CCC(C(N)=O)(c1ccccc1)c1ccccc1)(C(C)C)C(C)C.[Br-]
InChIInChI=1S/C25H36N2O.BrH/c1-19(2)27(20(3)4,21(5)6)18-17-25(24(26)28,22-13-9-7-10-14-22)23-15-11-8-12-16-23;/h7-16,19-21H,17-18H2,1-6H3,(H-,26,28);1H
InChIKeyZCBASYJLWAXCJC-UHFFFAOYSA-N
MW461.49 g/mol
LogP1.89
Rot. Bonds9

About (4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide

(4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide (PubChem CID 3026428) has the molecular formula C25H37BrN2O and a molecular weight of 461.49 g/mol. Its IUPAC name is (4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide.

Molecular Properties

Compound Name(4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide
PubChem CID3026428
Molecular FormulaC25H37BrN2O
Molecular Weight461.49 g/mol
Exact Mass460.21
IUPAC Name(4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide
SMILESCC(C)[N+](CCC(C(N)=O)(c1ccccc1)c1ccccc1)(C(C)C)C(C)C.[Br-]
InChIInChI=1S/C25H36N2O.BrH/c1-19(2)27(20(3)4,21(5)6)18-17-25(24(26)28,22-13-9-7-10-14-22)23-15-11-8-12-16-23;/h7-16,19-21H,17-18H2,1-6H3,(H-,26,28);1H
InChIKeyZCBASYJLWAXCJC-UHFFFAOYSA-N
XLogP1.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.89
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)-diethyl-propan-2-ylazanium bromide
CID 3026418
(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
2,2-diphenyl-4-(1-propan-2-ylpyrrolidin-1-ium-1-yl)butanamide
CID 3031579
(4R)-4-(dimethylamino)-2,2-diphenylpentanamide
CID 51382597
2-(4-methylphenyl)-2-phenylhexanamide;hydrochloride
CID 142429224
4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide
CID 3088093
2,2-diphenyl-4-(1,2,5-trimethylpyrrolidin-1-ium-1-yl)butanamide
CID 3031584
2-[(5-amino-5-oxo-4,4-diphenylpentyl)-(carboxymethyl)amino]acetic acid
CID 20556756
4-[methyl(3-phenylpropyl)amino]-2,2-diphenylbutanamide
CID 19088491
2-[(6-amino-6-oxo-5,5-diphenylhexyl)-(carboxymethyl)amino]acetic acid
CID 20556762

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide?
The IUPAC name of (4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide (CID 3026428) is (4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide.
What is the SMILES notation for (4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide?
The canonical SMILES for (4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide is CC(C)[N+](CCC(C(N)=O)(c1ccccc1)c1ccccc1)(C(C)C)C(C)C.[Br-].
What is the InChIKey of (4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide?
The InChIKey is ZCBASYJLWAXCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O.BrH/c1-19(2)27(20(3)4,21(5)6)18-17-25(24(26)28,22-13-9-7-10-14-22)23-15-11-8-12-16-23;/h7-16,19-21H,17-18H2,1-6H3,(H-,26,28);1H.
What are the key properties of (4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide?
(4-amino-4-oxo-3,3-diphenylbutyl)-tri(propan-2-yl)azanium bromide has a molecular weight of 461.49 g/mol, XLogP of 1.89, 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)-tri(propan-2-yl)azanium bromide is sourced from PubChem (CID 3026428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).