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

C23H33BrN2O — CID 27927

IUPAC(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium bromide
SMILESCC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[Br-]
InChIInChI=1S/C23H32N2O.BrH/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21;/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26);1H
InChIKeyUHDXPMNTVNTHJT-UHFFFAOYSA-N
MW433.43 g/mol
LogP1.12
Rot. Bonds8

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

(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium bromide (PubChem CID 27927) 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)-methyl-di(propan-2-yl)azanium bromide.

Molecular Properties

Compound Name(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium bromide
PubChem CID27927
Molecular FormulaC23H33BrN2O
Molecular Weight433.43 g/mol
Exact Mass432.18
IUPAC Name(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium bromide
SMILESCC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[Br-]
InChIInChI=1S/C23H32N2O.BrH/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21;/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26);1H
InChIKeyUHDXPMNTVNTHJT-UHFFFAOYSA-N
XLogP1.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
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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Frequently Asked Questions

What is the IUPAC name of (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium bromide?
The IUPAC name of (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium bromide (CID 27927) is (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium bromide.
What is the SMILES notation for (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium bromide?
The canonical SMILES for (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium bromide is CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C.[Br-].
What is the InChIKey of (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium bromide?
The InChIKey is UHDXPMNTVNTHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O.BrH/c1-18(2)25(5,19(3)4)17-16-23(22(24)26,20-12-8-6-9-13-20)21-14-10-7-11-15-21;/h6-15,18-19H,16-17H2,1-5H3,(H-,24,26);1H.
What are the key properties of (4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium bromide?
(4-amino-4-oxo-3,3-diphenylbutyl)-methyl-di(propan-2-yl)azanium bromide has a molecular weight of 433.43 g/mol, XLogP of 1.12, 8 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)-methyl-di(propan-2-yl)azanium bromide is sourced from PubChem (CID 27927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).