benzyl-dimethyl-(tribromomethyl)azanium

C10H13Br3N+ — CID 87837906

IUPACbenzyl-dimethyl-(tribromomethyl)azanium
SMILESC[N+](C)(Cc1ccccc1)C(Br)(Br)Br
InChIInChI=1S/C10H13Br3N/c1-14(2,10(11,12)13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/q+1
InChIKeyIMFIRSNMBZBHEZ-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.06
Rot. Bonds2

About benzyl-dimethyl-(tribromomethyl)azanium

benzyl-dimethyl-(tribromomethyl)azanium (PubChem CID 87837906) has the molecular formula C10H13Br3N+ and a molecular weight of 386.93 g/mol. Its IUPAC name is benzyl-dimethyl-(tribromomethyl)azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-(tribromomethyl)azanium
PubChem CID87837906
Molecular FormulaC10H13Br3N+
Molecular Weight386.93 g/mol
Exact Mass383.86
IUPAC Namebenzyl-dimethyl-(tribromomethyl)azanium
SMILESC[N+](C)(Cc1ccccc1)C(Br)(Br)Br
InChIInChI=1S/C10H13Br3N/c1-14(2,10(11,12)13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/q+1
InChIKeyIMFIRSNMBZBHEZ-UHFFFAOYSA-N
XLogP4.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl-dimethyl-(tribromomethyl)azanium?
The IUPAC name of benzyl-dimethyl-(tribromomethyl)azanium (CID 87837906) is benzyl-dimethyl-(tribromomethyl)azanium.
What is the SMILES notation for benzyl-dimethyl-(tribromomethyl)azanium?
The canonical SMILES for benzyl-dimethyl-(tribromomethyl)azanium is C[N+](C)(Cc1ccccc1)C(Br)(Br)Br.
What is the InChIKey of benzyl-dimethyl-(tribromomethyl)azanium?
The InChIKey is IMFIRSNMBZBHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br3N/c1-14(2,10(11,12)13)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3/q+1.
What are the key properties of benzyl-dimethyl-(tribromomethyl)azanium?
benzyl-dimethyl-(tribromomethyl)azanium has a molecular weight of 386.93 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-(tribromomethyl)azanium is sourced from PubChem (CID 87837906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).