benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide

C22H21Br2N — CID 12534552

IUPACbenzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide
SMILESC[N+](C)(Cc1ccccc1)C1c2ccccc2-c2ccc(Br)cc21.[Br-]
InChIInChI=1S/C22H21BrN.BrH/c1-24(2,15-16-8-4-3-5-9-16)22-20-11-7-6-10-18(20)19-13-12-17(23)14-21(19)22;/h3-14,22H,15H2,1-2H3;1H/q+1;/p-1
InChIKeyDAXNNONZNYJJGC-UHFFFAOYSA-M
MW459.23 g/mol
LogP2.80
Rot. Bonds3

About benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide

benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide (PubChem CID 12534552) has the molecular formula C22H21Br2N and a molecular weight of 459.23 g/mol. Its IUPAC name is benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide.

Molecular Properties

Compound Namebenzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide
PubChem CID12534552
Molecular FormulaC22H21Br2N
Molecular Weight459.23 g/mol
Exact Mass457.00
IUPAC Namebenzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide
SMILESC[N+](C)(Cc1ccccc1)C1c2ccccc2-c2ccc(Br)cc21.[Br-]
InChIInChI=1S/C22H21BrN.BrH/c1-24(2,15-16-8-4-3-5-9-16)22-20-11-7-6-10-18(20)19-13-12-17(23)14-21(19)22;/h3-14,22H,15H2,1-2H3;1H/q+1;/p-1
InChIKeyDAXNNONZNYJJGC-UHFFFAOYSA-M
XLogP2.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.23
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide?
The IUPAC name of benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide (CID 12534552) is benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide.
What is the SMILES notation for benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide?
The canonical SMILES for benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide is C[N+](C)(Cc1ccccc1)C1c2ccccc2-c2ccc(Br)cc21.[Br-].
What is the InChIKey of benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide?
The InChIKey is DAXNNONZNYJJGC-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21BrN.BrH/c1-24(2,15-16-8-4-3-5-9-16)22-20-11-7-6-10-18(20)19-13-12-17(23)14-21(19)22;/h3-14,22H,15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide?
benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide has a molecular weight of 459.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(2-bromo-9H-fluoren-9-yl)-dimethylazanium bromide is sourced from PubChem (CID 12534552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).