(4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide

C40H54Br2N4O2 — CID 158276235

IUPAC(4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide
SMILESCN(C)CCN(C)C.C[N+](C)(CC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C34H38N2O2.C6H16N2.2BrH/c1-35(2,25-27-15-19-31(20-16-27)33(37)29-11-7-5-8-12-29)23-24-36(3,4)26-28-17-21-32(22-18-28)34(38)30-13-9-6-10-14-30;1-7(2)5-6-8(3)4;;/h5-22H,23-26H2,1-4H3;5-6H2,1-4H3;2*1H/q+2;;;/p-2
InChIKeyGJQHQMPSEIMRHH-UHFFFAOYSA-L
MW782.71 g/mol
LogP0.12
Rot. Bonds14

About (4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide

(4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide (PubChem CID 158276235) has the molecular formula C40H54Br2N4O2 and a molecular weight of 782.71 g/mol. Its IUPAC name is (4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide.

Molecular Properties

Compound Name(4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide
PubChem CID158276235
Molecular FormulaC40H54Br2N4O2
Molecular Weight782.71 g/mol
Exact Mass780.26
IUPAC Name(4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide
SMILESCN(C)CCN(C)C.C[N+](C)(CC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].[Br-]
InChIInChI=1S/C34H38N2O2.C6H16N2.2BrH/c1-35(2,25-27-15-19-31(20-16-27)33(37)29-11-7-5-8-12-29)23-24-36(3,4)26-28-17-21-32(22-18-28)34(38)30-13-9-6-10-14-30;1-7(2)5-6-8(3)4;;/h5-22H,23-26H2,1-4H3;5-6H2,1-4H3;2*1H/q+2;;;/p-2
InChIKeyGJQHQMPSEIMRHH-UHFFFAOYSA-L
XLogP0.12
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.71
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzoylphenyl)-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium dibromide
CID 71667727
(4-benzoylphenyl)methyl-dimethyl-octadecylazanium
CID 102045081
[4-[2-(dimethylamino)ethyl]phenyl]-phenylmethanone
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(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
(E)-but-2-enedioic acid;[4-[6-(dimethylamino)hexyl]phenyl]-phenylmethanone
CID 19883668
[4-[(E)-2-[2-(dimethylamino)ethoxy]-1-phenylethenyl]phenyl]-phenylmethanone
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[1-[2-(dimethylamino)ethyl]pyridin-1-ium-4-yl]-phenylmethanone
CID 834039
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide?
The IUPAC name of (4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide (CID 158276235) is (4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide.
What is the SMILES notation for (4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide?
The canonical SMILES for (4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide is CN(C)CCN(C)C.C[N+](C)(CC[N+](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1)Cc1ccc(C(=O)c2ccccc2)cc1.[Br-].[Br-].
What is the InChIKey of (4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide?
The InChIKey is GJQHQMPSEIMRHH-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H38N2O2.C6H16N2.2BrH/c1-35(2,25-27-15-19-31(20-16-27)33(37)29-11-7-5-8-12-29)23-24-36(3,4)26-28-17-21-32(22-18-28)34(38)30-13-9-6-10-14-30;1-7(2)5-6-8(3)4;;/h5-22H,23-26H2,1-4H3;5-6H2,1-4H3;2*1H/q+2;;;/p-2.
What are the key properties of (4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide?
(4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide has a molecular weight of 782.71 g/mol, XLogP of 0.12, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl)methyl-[2-[(4-benzoylphenyl)methyl-dimethylazaniumyl]ethyl]-dimethylazanium;N,N,N',N'-tetramethylethane-1,2-diamine;dibromide is sourced from PubChem (CID 158276235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).