benzyl(triphenyl)azanium bromide

C25H22BrN — CID 13494846

IUPACbenzyl(triphenyl)azanium bromide
SMILES[Br-].c1ccc(C[N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22N.BrH/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1
InChIKeyIVYWIMUIJFCHRM-UHFFFAOYSA-M
MW416.36 g/mol
LogP3.86
Rot. Bonds5

About benzyl(triphenyl)azanium bromide

benzyl(triphenyl)azanium bromide (PubChem CID 13494846) has the molecular formula C25H22BrN and a molecular weight of 416.36 g/mol. Its IUPAC name is benzyl(triphenyl)azanium bromide.

Molecular Properties

Compound Namebenzyl(triphenyl)azanium bromide
PubChem CID13494846
Molecular FormulaC25H22BrN
Molecular Weight416.36 g/mol
Exact Mass415.09
IUPAC Namebenzyl(triphenyl)azanium bromide
SMILES[Br-].c1ccc(C[N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C25H22N.BrH/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1
InChIKeyIVYWIMUIJFCHRM-UHFFFAOYSA-M
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.86
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

benzyl(triphenyl)azanium;4-[bis(4-hydroxyphenyl)methyl]phenolate
CID 153401488
(R)-benzyl-methyl-phenyl-propan-2-ylazanium bromide
CID 163299651
benzyl(trimethyl)azanium;trimethyl(phenyl)azanium;dihydroxide
CID 172808382
dibenzyl(dihydroxy)azanium
CID 87501623
tris(benzyl(triethyl)azanium);tribromide
CID 86596066
benzyl-[2-[benzyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;dibromide;dihydrate
CID 139074114
benzyl-dimethyl-(tribromomethyl)azanium
CID 87837906
CID 87882196
CID 87882196
benzyl(triethyl)azanium;trimethyl(phenyl)azanium
CID 158940719
benzyl-dimethyl-phenylazanium;oxalic acid
CID 154975848
benzyl-diphenyl-propylazanium chloride
CID 20525509
azane;benzyl(triethyl)azanium;bromide;dihydrobromide
CID 172701063

Frequently Asked Questions

What is the IUPAC name of benzyl(triphenyl)azanium bromide?
The IUPAC name of benzyl(triphenyl)azanium bromide (CID 13494846) is benzyl(triphenyl)azanium bromide.
What is the SMILES notation for benzyl(triphenyl)azanium bromide?
The canonical SMILES for benzyl(triphenyl)azanium bromide is [Br-].c1ccc(C[N+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of benzyl(triphenyl)azanium bromide?
The InChIKey is IVYWIMUIJFCHRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N.BrH/c1-5-13-22(14-6-1)21-26(23-15-7-2-8-16-23,24-17-9-3-10-18-24)25-19-11-4-12-20-25;/h1-20H,21H2;1H/q+1;/p-1.
What are the key properties of benzyl(triphenyl)azanium bromide?
benzyl(triphenyl)azanium bromide has a molecular weight of 416.36 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(triphenyl)azanium bromide is sourced from PubChem (CID 13494846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).