benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide

C26H38Br2N2O4 — CID 18528273

IUPACbenzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)Cc1ccccc1)Cc1ccccc1.[Br-].[Br-]
InChIInChI=1S/C26H38N2O4.2BrH/c1-27(2,21-23-11-7-5-8-12-23)17-19-31-25(29)15-16-26(30)32-20-18-28(3,4)22-24-13-9-6-10-14-24;;/h5-14H,15-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyOFWSDQPCLVEYJN-UHFFFAOYSA-L
MW602.41 g/mol
LogP-2.59
Rot. Bonds13

About benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide

benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide (PubChem CID 18528273) has the molecular formula C26H38Br2N2O4 and a molecular weight of 602.41 g/mol. Its IUPAC name is benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide.

Molecular Properties

Compound Namebenzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide
PubChem CID18528273
Molecular FormulaC26H38Br2N2O4
Molecular Weight602.41 g/mol
Exact Mass600.12
IUPAC Namebenzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide
SMILESC[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)Cc1ccccc1)Cc1ccccc1.[Br-].[Br-]
InChIInChI=1S/C26H38N2O4.2BrH/c1-27(2,21-23-11-7-5-8-12-23)17-19-31-25(29)15-16-26(30)32-20-18-28(3,4)22-24-13-9-6-10-14-24;;/h5-14H,15-22H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyOFWSDQPCLVEYJN-UHFFFAOYSA-L
XLogP-2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.41
LogP ≤ 5-2.59
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

benzyl-(2-butanoyloxyethyl)-dimethylazanium chloride
CID 15611864
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium iodide
CID 87361071
2-aminooxyethyl-benzyl-dimethylazanium
CID 70673692
benzyl-(3-carboxypropyl)-dimethylazanium
CID 90655213
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
CID 139074114
benzyl-dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-methylidenebutanoic acid;chloride
CID 87536903
benzyl-(2-decanoyloxyethyl)-(2-hydroxyethyl)-methylazanium
CID 151509953
(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-dimethyl-[8-(2-methylprop-2-enoyloxy)octyl]azanium
CID 139823019
ethyl-[2-[4-[2-[ethyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium diiodide
CID 18528267
bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
CID 143427879

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide?
The IUPAC name of benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide (CID 18528273) is benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide.
What is the SMILES notation for benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide?
The canonical SMILES for benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide is C[N+](C)(CCOC(=O)CCC(=O)OCC[N+](C)(C)Cc1ccccc1)Cc1ccccc1.[Br-].[Br-].
What is the InChIKey of benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide?
The InChIKey is OFWSDQPCLVEYJN-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H38N2O4.2BrH/c1-27(2,21-23-11-7-5-8-12-23)17-19-31-25(29)15-16-26(30)32-20-18-28(3,4)22-24-13-9-6-10-14-24;;/h5-14H,15-22H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide?
benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide has a molecular weight of 602.41 g/mol, XLogP of -2.59, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[4-[2-[benzyl(dimethyl)azaniumyl]ethoxy]-4-oxobutanoyl]oxyethyl]-dimethylazanium dibromide is sourced from PubChem (CID 18528273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).