bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate

C48H54Br2N6O — CID 139106101

IUPACbis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate
SMILESC1=[N+](Cc2ccccc2)CN(Cc2ccccc2)CN1Cc1ccccc1.C1=[N+](Cc2ccccc2)CN(Cc2ccccc2)CN1Cc1ccccc1.O.[Br-].[Br-]
InChIInChI=1S/2C24H26N3.2BrH.H2O/c2*1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24;;;/h2*1-15,19H,16-18,20-21H2;2*1H;1H2/q2*+1;;;/p-2
InChIKeyQNQZTVWHHDJHGP-UHFFFAOYSA-L
MW890.81 g/mol
LogP1.50
Rot. Bonds12

About bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate

bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate (PubChem CID 139106101) has the molecular formula C48H54Br2N6O and a molecular weight of 890.81 g/mol. Its IUPAC name is bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate.

Molecular Properties

Compound Namebis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate
PubChem CID139106101
Molecular FormulaC48H54Br2N6O
Molecular Weight890.81 g/mol
Exact Mass888.27
IUPAC Namebis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate
SMILESC1=[N+](Cc2ccccc2)CN(Cc2ccccc2)CN1Cc1ccccc1.C1=[N+](Cc2ccccc2)CN(Cc2ccccc2)CN1Cc1ccccc1.O.[Br-].[Br-]
InChIInChI=1S/2C24H26N3.2BrH.H2O/c2*1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24;;;/h2*1-15,19H,16-18,20-21H2;2*1H;1H2/q2*+1;;;/p-2
InChIKeyQNQZTVWHHDJHGP-UHFFFAOYSA-L
XLogP1.50
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500890.81
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1-benzylazepane
CID 10954328
1-benzyl-1,3-diazetidine
CID 67702530
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
1-benzyl-3-[(4-bromophenyl)methyl]-2H-imidazole bromide
CID 162319064
1-benzyl-5-methyl-2H-pyridine
CID 15225953
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756
1,3-dibenzyl-2-(1,3-dibenzyl-4,5-dihydroimidazol-1-ium-2-yl)-4,5-dihydroimidazol-1-ium bromide
CID 54607307
1-benzyl-3-methyl-2H-imidazole
CID 18674614

Frequently Asked Questions

What is the IUPAC name of bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate?
The IUPAC name of bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate (CID 139106101) is bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate.
What is the SMILES notation for bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate?
The canonical SMILES for bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate is C1=[N+](Cc2ccccc2)CN(Cc2ccccc2)CN1Cc1ccccc1.C1=[N+](Cc2ccccc2)CN(Cc2ccccc2)CN1Cc1ccccc1.O.[Br-].[Br-].
What is the InChIKey of bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate?
The InChIKey is QNQZTVWHHDJHGP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H26N3.2BrH.H2O/c2*1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24;;;/h2*1-15,19H,16-18,20-21H2;2*1H;1H2/q2*+1;;;/p-2.
What are the key properties of bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate?
bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate has a molecular weight of 890.81 g/mol, XLogP of 1.50, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3,5-tribenzyl-2,4-dihydro-1,3,5-triazin-1-ium);dibromide;hydrate is sourced from PubChem (CID 139106101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).