bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide

C45H51BrN2O8 — CID 143427879

IUPACbis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
SMILESC=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.C=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.C=CC(=O)[O-].[Br-]
InChIInChI=1S/2C21H24NO3.C3H4O2.BrH/c2*1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18;1-2-3(4)5;/h2*4-13H,1,14-16H2,2-3H3;2H,1H2,(H,4,5);1H/q2*+1;;/p-2
InChIKeyRACJDVQRKKXODT-UHFFFAOYSA-L
MW827.81 g/mol
LogP2.37
Rot. Bonds17

About bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide

bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide (PubChem CID 143427879) has the molecular formula C45H51BrN2O8 and a molecular weight of 827.81 g/mol. Its IUPAC name is bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide.

Molecular Properties

Compound Namebis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
PubChem CID143427879
Molecular FormulaC45H51BrN2O8
Molecular Weight827.81 g/mol
Exact Mass826.28
IUPAC Namebis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
SMILESC=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.C=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.C=CC(=O)[O-].[Br-]
InChIInChI=1S/2C21H24NO3.C3H4O2.BrH/c2*1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18;1-2-3(4)5;/h2*4-13H,1,14-16H2,2-3H3;2H,1H2,(H,4,5);1H/q2*+1;;/p-2
InChIKeyRACJDVQRKKXODT-UHFFFAOYSA-L
XLogP2.37
TPSA126.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500827.81
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 161195215
[4-(4-methoxybenzoyl)phenyl]methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 86744146
(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 23037627
(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide
CID 23037628
[4-[[dimethyl(2-prop-2-enoyloxyethyl)azaniumyl]methyl]phenyl]methyl-ethyl-dimethylazanium
CID 18413289
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
benzyl-dimethyl-(4-prop-2-enoyloxybutyl)azanium iodide
CID 141315122
benzyl-(2-hydroxyethyl)-dimethylazanium;prop-2-enoate
CID 87376454
CID 163587098
CID 163587098
(4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
CID 71667727
(4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide
CID 158276235
benzyl-diethyl-(2-prop-2-enoyloxyethyl)azanium iodide
CID 142745009

Frequently Asked Questions

What is the IUPAC name of bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide?
The IUPAC name of bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide (CID 143427879) is bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide.
What is the SMILES notation for bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide?
The canonical SMILES for bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide is C=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.C=CC(=O)OCC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.C=CC(=O)[O-].[Br-].
What is the InChIKey of bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide?
The InChIKey is RACJDVQRKKXODT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H24NO3.C3H4O2.BrH/c2*1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18;1-2-3(4)5;/h2*4-13H,1,14-16H2,2-3H3;2H,1H2,(H,4,5);1H/q2*+1;;/p-2.
What are the key properties of bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide?
bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide has a molecular weight of 827.81 g/mol, XLogP of 2.37, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide is sourced from PubChem (CID 143427879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).