[2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide

C36H50Br2N2O2 — CID 3055970

IUPAC[2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide
SMILESCCCCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)C[N+](C)(C)CCCCC)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C36H50N2O2.2BrH/c1-7-9-11-25-37(3,4)27-35(39)33-21-17-31(18-22-33)29-13-15-30(16-14-29)32-19-23-34(24-20-32)36(40)28-38(5,6)26-12-10-8-2;;/h13-24H,7-12,25-28H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyLSOJWFGMALJYER-UHFFFAOYSA-L
MW702.62 g/mol
LogP1.93
Rot. Bonds16

About [2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide

[2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide (PubChem CID 3055970) has the molecular formula C36H50Br2N2O2 and a molecular weight of 702.62 g/mol. Its IUPAC name is [2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide.

Molecular Properties

Compound Name[2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide
PubChem CID3055970
Molecular FormulaC36H50Br2N2O2
Molecular Weight702.62 g/mol
Exact Mass700.22
IUPAC Name[2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide
SMILESCCCCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)C[N+](C)(C)CCCCC)cc3)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C36H50N2O2.2BrH/c1-7-9-11-25-37(3,4)27-35(39)33-21-17-31(18-22-33)29-13-15-30(16-14-29)32-19-23-34(24-20-32)36(40)28-38(5,6)26-12-10-8-2;;/h13-24H,7-12,25-28H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyLSOJWFGMALJYER-UHFFFAOYSA-L
XLogP1.93
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.62
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxyethyl-[2-[4-[4-[4-[2-[2-ethoxyethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
CID 3055969
1-[4-[4-(4-hexanoylphenyl)phenyl]phenyl]hexan-1-one
CID 4202714
2-acetylsulfanylethyl-[2-[4-[4-[4-[2-[2-acetylsulfanylethyl(dimethyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethylazanium
CID 3055977
dodecyl-dimethyl-(2-oxo-2-pyridin-2-ylethyl)azanium
CID 10993345
triethyl-[2-oxo-2-[4-[4-[2-(triethylazaniumyl)acetyl]phenyl]phenyl]ethyl]azanium
CID 90476113
carboxymethyl-docosyl-dimethylazanium
CID 21149404
1-[4-[2,3,4,5,6-pentakis(4-dodecanoylphenyl)phenyl]phenyl]dodecan-1-one
CID 101036132
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
carboxymethyl-hexadecyl-dimethylazanium chloride
CID 21069695
hexadecyl-[[4-[4-[[hexadecyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10169550
1-[4-(4-acetylphenyl)phenyl]pentan-1-one
CID 10989623
decyl-[[4-[4-[[decyl(dimethyl)azaniumyl]methyl]phenyl]phenyl]methyl]-dimethylazanium dichloride
CID 10461558

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide?
The IUPAC name of [2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide (CID 3055970) is [2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide.
What is the SMILES notation for [2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide?
The canonical SMILES for [2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide is CCCCC[N+](C)(C)CC(=O)c1ccc(-c2ccc(-c3ccc(C(=O)C[N+](C)(C)CCCCC)cc3)cc2)cc1.[Br-].[Br-].
What is the InChIKey of [2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide?
The InChIKey is LSOJWFGMALJYER-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H50N2O2.2BrH/c1-7-9-11-25-37(3,4)27-35(39)33-21-17-31(18-22-33)29-13-15-30(16-14-29)32-19-23-34(24-20-32)36(40)28-38(5,6)26-12-10-8-2;;/h13-24H,7-12,25-28H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of [2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide?
[2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide has a molecular weight of 702.62 g/mol, XLogP of 1.93, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-[4-[2-[dimethyl(pentyl)azaniumyl]acetyl]phenyl]phenyl]phenyl]-2-oxoethyl]-dimethyl-pentylazanium dibromide is sourced from PubChem (CID 3055970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).