diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide

C22H31BrN2O2 — CID 19655

IUPACdiethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide
SMILESCC[N+](C)(CC)CCN(C)C(=O)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H31N2O2.BrH/c1-5-24(4,6-2)18-17-23(3)21(25)22(26,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7-16,26H,5-6,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyHJPSPFGEZNBKDT-UHFFFAOYSA-M
MW435.41 g/mol
LogP-0.13
Rot. Bonds8

About diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide

diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide (PubChem CID 19655) has the molecular formula C22H31BrN2O2 and a molecular weight of 435.41 g/mol. Its IUPAC name is diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide.

Molecular Properties

Compound Namediethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide
PubChem CID19655
Molecular FormulaC22H31BrN2O2
Molecular Weight435.41 g/mol
Exact Mass434.16
IUPAC Namediethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide
SMILESCC[N+](C)(CC)CCN(C)C(=O)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H31N2O2.BrH/c1-5-24(4,6-2)18-17-23(3)21(25)22(26,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7-16,26H,5-6,17-18H2,1-4H3;1H/q+1;/p-1
InChIKeyHJPSPFGEZNBKDT-UHFFFAOYSA-M
XLogP-0.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-Cyclohexyl-1-hydroxy-7-[methyl(2-phenylethyl)amino]-1-phenylhept-5-yn-2-one
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(R)-1-(4-Aminomethyl-piperidin-1-yl)-2-cyclopentyl-2-hydroxy-2-phenyl-ethanone
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Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide?
The IUPAC name of diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide (CID 19655) is diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide.
What is the SMILES notation for diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide?
The canonical SMILES for diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide is CC[N+](C)(CC)CCN(C)C(=O)C(O)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide?
The InChIKey is HJPSPFGEZNBKDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H31N2O2.BrH/c1-5-24(4,6-2)18-17-23(3)21(25)22(26,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7-16,26H,5-6,17-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide?
diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide has a molecular weight of 435.41 g/mol, XLogP of -0.13, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(2-hydroxy-2,2-diphenylacetyl)-methylamino]ethyl]-methylazanium bromide is sourced from PubChem (CID 19655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).