benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium

C18H25BrN2+2 — CID 6962952

IUPACbenzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium
SMILESC[NH+](C)CC[NH+](Cc1ccccc1)Cc1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2/c1-20(2)12-13-21(14-16-6-4-3-5-7-16)15-17-8-10-18(19)11-9-17/h3-11H,12-15H2,1-2H3/p+2
InChIKeyWWUFALGNZBHEIE-UHFFFAOYSA-P
MW349.32 g/mol
LogP1.18
Rot. Bonds7

About benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium

benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium (PubChem CID 6962952) has the molecular formula C18H25BrN2+2 and a molecular weight of 349.32 g/mol. Its IUPAC name is benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium.

Molecular Properties

Compound Namebenzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium
PubChem CID6962952
Molecular FormulaC18H25BrN2+2
Molecular Weight349.32 g/mol
Exact Mass348.12
IUPAC Namebenzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium
SMILESC[NH+](C)CC[NH+](Cc1ccccc1)Cc1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2/c1-20(2)12-13-21(14-16-6-4-3-5-7-16)15-17-8-10-18(19)11-9-17/h3-11H,12-15H2,1-2H3/p+2
InChIKeyWWUFALGNZBHEIE-UHFFFAOYSA-P
XLogP1.18
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

benzyl-[2-(dimethylazaniumyl)ethyl]-[(4,5-dimethylfuran-2-yl)methyl]azanium
CID 171442393
dimethyl(2-phenylethyl)azanium iodide
CID 172779619
bis[3-(dimethylazaniumyl)propyl]-(3-phenylpropyl)azanium
CID 7047061
benzyl(dimethyl)azanium phenoxide
CID 88771722
benzyl-bis(prop-2-enyl)azanium
CID 40521371
benzyl-di(nonyl)azanium chloride
CID 139949788
1-bromo-4-(phenylselanylmethyl)benzene
CID 12681929
dimethyl(9-phenylnonyl)azanium dichloride
CID 87468123
dimethyl(14-phenyltetradecyl)azanium chloride
CID 70621589
benzyl-[3-[(4-bromobenzoyl)amino]propyl]-methylazanium
CID 9049338
benzyl-bis(4-bromobuta-2,3-dienyl)azanium
CID 2192527
1-bromo-4-(3-bromo-2-methyl-3-phenylpropyl)benzene
CID 113460202

Frequently Asked Questions

What is the IUPAC name of benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium?
The IUPAC name of benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium (CID 6962952) is benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium.
What is the SMILES notation for benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium?
The canonical SMILES for benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium is C[NH+](C)CC[NH+](Cc1ccccc1)Cc1ccc(Br)cc1.
What is the InChIKey of benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium?
The InChIKey is WWUFALGNZBHEIE-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H23BrN2/c1-20(2)12-13-21(14-16-6-4-3-5-7-16)15-17-8-10-18(19)11-9-17/h3-11H,12-15H2,1-2H3/p+2.
What are the key properties of benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium?
benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium has a molecular weight of 349.32 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(4-bromophenyl)methyl]-[2-(dimethylazaniumyl)ethyl]azanium is sourced from PubChem (CID 6962952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).