1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide

C33H31BrN6S — CID 71740772

IUPAC1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
SMILESCN(C)c1cc[n+](Cc2ccc(-c3ccc(Cn4cnc5c(SCc6ccccc6)ncnc54)cc3)cc2)cc1.[Br-]
InChIInChI=1S/C33H31N6S.BrH/c1-37(2)30-16-18-38(19-17-30)20-25-8-12-28(13-9-25)29-14-10-26(11-15-29)21-39-24-36-31-32(39)34-23-35-33(31)40-22-27-6-4-3-5-7-27;/h3-19,23-24H,20-22H2,1-2H3;1H/q+1;/p-1
InChIKeyYLTYERYXKWSVLO-UHFFFAOYSA-M
MW623.62 g/mol
LogP3.24
Rot. Bonds9

About 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide

1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide (PubChem CID 71740772) has the molecular formula C33H31BrN6S and a molecular weight of 623.62 g/mol. Its IUPAC name is 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide.

Molecular Properties

Compound Name1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
PubChem CID71740772
Molecular FormulaC33H31BrN6S
Molecular Weight623.62 g/mol
Exact Mass622.15
IUPAC Name1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
SMILESCN(C)c1cc[n+](Cc2ccc(-c3ccc(Cn4cnc5c(SCc6ccccc6)ncnc54)cc3)cc2)cc1.[Br-]
InChIInChI=1S/C33H31N6S.BrH/c1-37(2)30-16-18-38(19-17-30)20-25-8-12-28(13-9-25)29-14-10-26(11-15-29)21-39-24-36-31-32(39)34-23-35-33(31)40-22-27-6-4-3-5-7-27;/h3-19,23-24H,20-22H2,1-2H3;1H/q+1;/p-1
InChIKeyYLTYERYXKWSVLO-UHFFFAOYSA-M
XLogP3.24
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.62
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide with MolForge

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Related Compounds

1-Phenyl-3-p-tolyl-6,7-dihydro-5H-imidazo[2,1-b][1,3]thiazin-1-ium
CID 2873568
[3-(1H-imidazol-1-yl)propyl]({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amine
CID 24971390
7-[7-[4-(4-Methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]thieno[2,3-b]pyrazine
CID 56973462
9-benzyl-6-(benzylthio)-9H-purin-2-amine
CID 238161
9-Benzyl-6-phenylsulfanylpurine
CID 11347708
4-(4-Methylpiperazin-1-yl)-5-phenyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine
CID 2100253
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}benzenesulfonamide
CID 44444869
2-Methyl-3-{2-[(4-methylbenzyl)thio]pyrimidin-4-yl}imidazo[1,2-a]pyridine
CID 2745491
9-[[4-[2-[4-[[4-(Dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide
CID 57391753
9-[[4-[4-[4-[[4-(Dimethylamino)pyridin-1-ium-1-yl]methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide
CID 57391755
9-[[4-[2-[4-[(4-Pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]ethyl]phenyl]methyl]purin-6-amine bromide
CID 57396996
9-[[4-[4-[4-[(4-Pyrrolidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]butyl]phenyl]methyl]purin-6-amine bromide
CID 57398746

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The IUPAC name of 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide (CID 71740772) is 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide.
What is the SMILES notation for 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The canonical SMILES for 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide is CN(C)c1cc[n+](Cc2ccc(-c3ccc(Cn4cnc5c(SCc6ccccc6)ncnc54)cc3)cc2)cc1.[Br-].
What is the InChIKey of 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The InChIKey is YLTYERYXKWSVLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H31N6S.BrH/c1-37(2)30-16-18-38(19-17-30)20-25-8-12-28(13-9-25)29-14-10-26(11-15-29)21-39-24-36-31-32(39)34-23-35-33(31)40-22-27-6-4-3-5-7-27;/h3-19,23-24H,20-22H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide has a molecular weight of 623.62 g/mol, XLogP of 3.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide is sourced from PubChem (CID 71740772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).