1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide

C22H22BrN3 — CID 44888953

IUPAC1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide
SMILESCc1cc2c(cc1C)[n+](Cc1ccccc1)nn2Cc1ccccc1.[Br-]
InChIInChI=1S/C22H22N3.BrH/c1-17-13-21-22(14-18(17)2)25(16-20-11-7-4-8-12-20)23-24(21)15-19-9-5-3-6-10-19;/h3-14H,15-16H2,1-2H3;1H/q+1;/p-1
InChIKeyNZJMZKFNYNULFG-UHFFFAOYSA-M
MW408.34 g/mol
LogP1.04
Rot. Bonds4

About 1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide

1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide (PubChem CID 44888953) has the molecular formula C22H22BrN3 and a molecular weight of 408.34 g/mol. Its IUPAC name is 1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide.

Molecular Properties

Compound Name1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide
PubChem CID44888953
Molecular FormulaC22H22BrN3
Molecular Weight408.34 g/mol
Exact Mass407.10
IUPAC Name1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide
SMILESCc1cc2c(cc1C)[n+](Cc1ccccc1)nn2Cc1ccccc1.[Br-]
InChIInChI=1S/C22H22N3.BrH/c1-17-13-21-22(14-18(17)2)25(16-20-11-7-4-8-12-20)23-24(21)15-19-9-5-3-6-10-19;/h3-14H,15-16H2,1-2H3;1H/q+1;/p-1
InChIKeyNZJMZKFNYNULFG-UHFFFAOYSA-M
XLogP1.04
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dibenzyl-5,6-dimethyl-2H-benzimidazol-3-ium-2-ide
CID 139043177
1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium
CID 45051086
2-benzyl-6-(2,4,5-trimethylphenyl)pyridazin-3-one
CID 7672212
2-benzyl-6-methoxy-4-methylpyridazin-3-one
CID 91168973
1-benzyl-3-methylpyrazole-4,5-diamine;dihydrochloride
CID 18769494
1-benzyl-3-(1-benzyl-5-phenylpyrazol-3-yl)-5-phenylpyrazole
CID 84820888
1-benzyl-5,6-dimethyl-2-(trifluoromethyl)benzimidazole
CID 162534871
(Z)-2-(3-benzylbenzotriazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethenol
CID 177479270
1-benzyl-5-(4-fluorophenyl)-3-methylpyrazole
CID 59281596
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
3-benzyl-5,7-dimethyltetrazolo[1,5-a]pyrimidin-3-ium
CID 677351
1-benzyl-5,6-dimethoxyindazole
CID 83414174

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide?
The IUPAC name of 1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide (CID 44888953) is 1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide.
What is the SMILES notation for 1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide?
The canonical SMILES for 1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide is Cc1cc2c(cc1C)[n+](Cc1ccccc1)nn2Cc1ccccc1.[Br-].
What is the InChIKey of 1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide?
The InChIKey is NZJMZKFNYNULFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H22N3.BrH/c1-17-13-21-22(14-18(17)2)25(16-20-11-7-4-8-12-20)23-24(21)15-19-9-5-3-6-10-19;/h3-14H,15-16H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide?
1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide has a molecular weight of 408.34 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5,6-dimethylbenzotriazol-3-ium bromide is sourced from PubChem (CID 44888953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).