benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate

C20H34Br2N2O2 — CID 139074114

IUPACbenzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
SMILESC[N+](C)(CC[N+](C)(C)Cc1ccccc1)Cc1ccccc1.O.O.[Br-].[Br-]
InChIInChI=1S/C20H30N2.2BrH.2H2O/c1-21(2,17-19-11-7-5-8-12-19)15-16-22(3,4)18-20-13-9-6-10-14-20;;;;/h5-14H,15-18H2,1-4H3;2*1H;2*1H2/q+2;;;;/p-2
InChIKeyIKTJKOGTLHQUGR-UHFFFAOYSA-L
MW494.31 g/mol
LogP-4.10
Rot. Bonds7

About benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate

benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate (PubChem CID 139074114) has the molecular formula C20H34Br2N2O2 and a molecular weight of 494.31 g/mol. Its IUPAC name is benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate.

Molecular Properties

Compound Namebenzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
PubChem CID139074114
Molecular FormulaC20H34Br2N2O2
Molecular Weight494.31 g/mol
Exact Mass492.10
IUPAC Namebenzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
SMILESC[N+](C)(CC[N+](C)(C)Cc1ccccc1)Cc1ccccc1.O.O.[Br-].[Br-]
InChIInChI=1S/C20H30N2.2BrH.2H2O/c1-21(2,17-19-11-7-5-8-12-19)15-16-22(3,4)18-20-13-9-6-10-14-20;;;;/h5-14H,15-18H2,1-4H3;2*1H;2*1H2/q+2;;;;/p-2
InChIKeyIKTJKOGTLHQUGR-UHFFFAOYSA-L
XLogP-4.10
TPSA63.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.31
LogP ≤ 5-4.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl(dimethyl)azanium;hydrate;hydrochloride
CID 126959891
benzyl-dimethyl-propylazanium;boranuide
CID 173258032
tris(benzyl-dodecyl-dimethylazanium);tribromide
CID 155665719
benzyl-dodecyl-dimethylazanium bromide
CID 23705
bis(benzyl-dimethyl-tetradecylazanium);dichloride;dihydrate
CID 159396332
bis(benzyl-dimethyl-tetradecylazanium);dichloride;hydrate
CID 158851998
benzyl-dimethyl-octadecylazanium;benzyl-hexadecyl-dimethylazanium
CID 159179523
2-aminooxyethyl-benzyl-dimethylazanium
CID 70673692
benzyl-dimethyl-octylazanium
CID 13741
benzyl-ethyl-dimethylazanium;methane
CID 169432077
benzyl-heptyl-dimethylazanium chloride
CID 23274918
benzyl-hexadecyl-dimethylazanium;hydrobromide
CID 174689063

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate?
The IUPAC name of benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate (CID 139074114) is benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate.
What is the SMILES notation for benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate?
The canonical SMILES for benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate is C[N+](C)(CC[N+](C)(C)Cc1ccccc1)Cc1ccccc1.O.O.[Br-].[Br-].
What is the InChIKey of benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate?
The InChIKey is IKTJKOGTLHQUGR-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30N2.2BrH.2H2O/c1-21(2,17-19-11-7-5-8-12-19)15-16-22(3,4)18-20-13-9-6-10-14-20;;;;/h5-14H,15-18H2,1-4H3;2*1H;2*1H2/q+2;;;;/p-2.
What are the key properties of benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate?
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate has a molecular weight of 494.31 g/mol, XLogP of -4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate is sourced from PubChem (CID 139074114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).