(4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide

C33H36Br2N2O2 — CID 71667727

IUPAC(4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
SMILESC[N+](C)(CC[N+](C)(C)c1ccc(C(=O)c2ccccc2)cc1)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C33H36N2O2.2BrH/c1-34(2,25-26-15-17-29(18-16-26)32(36)27-11-7-5-8-12-27)23-24-35(3,4)31-21-19-30(20-22-31)33(37)28-13-9-6-10-14-28;;/h5-22H,23-25H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNYUXZWRKYACNSS-UHFFFAOYSA-L
MW652.47 g/mol
LogP0.00
Rot. Bonds10

About (4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide

(4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide (PubChem CID 71667727) has the molecular formula C33H36Br2N2O2 and a molecular weight of 652.47 g/mol. Its IUPAC name is (4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name(4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
PubChem CID71667727
Molecular FormulaC33H36Br2N2O2
Molecular Weight652.47 g/mol
Exact Mass650.11
IUPAC Name(4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
SMILESC[N+](C)(CC[N+](C)(C)c1ccc(C(=O)c2ccccc2)cc1)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C33H36N2O2.2BrH/c1-34(2,25-26-15-17-29(18-16-26)32(36)27-11-7-5-8-12-27)23-24-35(3,4)31-21-19-30(20-22-31)33(37)28-13-9-6-10-14-28;;/h5-22H,23-25H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyNYUXZWRKYACNSS-UHFFFAOYSA-L
XLogP0.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.47
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide
CID 158276235
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
(4-benzoylphenyl)methyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium chloride
CID 86744144
(4-benzoylphenyl)methyl-trimethylazanium;propane;chloride
CID 174849581
bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
CID 143427879
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
CID 139074114
(4-benzoylphenyl)methyl-ethynyl-dimethylazanium
CID 173282660
benzyl-dimethyl-phenylazanium;oxalic acid
CID 154975848
benzyl-(3-carboxypropyl)-dimethylazanium
CID 90655213
diphenylmethanone;ethane
CID 158014879
diphenylmethanone
CID 3102
1-(4-benzoylphenyl)pentan-2-one
CID 70524475

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide?
The IUPAC name of (4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide (CID 71667727) is (4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide.
What is the SMILES notation for (4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide?
The canonical SMILES for (4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide is C[N+](C)(CC[N+](C)(C)c1ccc(C(=O)c2ccccc2)cc1)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].[Br-].
What is the InChIKey of (4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide?
The InChIKey is NYUXZWRKYACNSS-UHFFFAOYSA-L. The full InChI is InChI=1S/C33H36N2O2.2BrH/c1-34(2,25-26-15-17-29(18-16-26)32(36)27-11-7-5-8-12-27)23-24-35(3,4)31-21-19-30(20-22-31)33(37)28-13-9-6-10-14-28;;/h5-22H,23-25H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of (4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide?
(4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide has a molecular weight of 652.47 g/mol, XLogP of 0.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide is sourced from PubChem (CID 71667727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).