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

C27H27BrN6S — CID 71740659

IUPAC1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
SMILESCN(C)c1cc[n+](Cc2ccc(Cn3cnc4c(SCc5ccccc5)ncnc43)cc2)cc1.[Br-]
InChIInChI=1S/C27H27N6S.BrH/c1-31(2)24-12-14-32(15-13-24)16-21-8-10-22(11-9-21)17-33-20-30-25-26(33)28-19-29-27(25)34-18-23-6-4-3-5-7-23;/h3-15,19-20H,16-18H2,1-2H3;1H/q+1;/p-1
InChIKeyDLDNEEUJTOBZIS-UHFFFAOYSA-M
MW547.53 g/mol
LogP1.57
Rot. Bonds8

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

1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide (PubChem CID 71740659) has the molecular formula C27H27BrN6S and a molecular weight of 547.53 g/mol. Its IUPAC name is 1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide.

Molecular Properties

Compound Name1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
PubChem CID71740659
Molecular FormulaC27H27BrN6S
Molecular Weight547.53 g/mol
Exact Mass546.12
IUPAC Name1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide
SMILESCN(C)c1cc[n+](Cc2ccc(Cn3cnc4c(SCc5ccccc5)ncnc43)cc2)cc1.[Br-]
InChIInChI=1S/C27H27N6S.BrH/c1-31(2)24-12-14-32(15-13-24)16-21-8-10-22(11-9-21)17-33-20-30-25-26(33)28-19-29-27(25)34-18-23-6-4-3-5-7-23;/h3-15,19-20H,16-18H2,1-2H3;1H/q+1;/p-1
InChIKeyDLDNEEUJTOBZIS-UHFFFAOYSA-M
XLogP1.57
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.53
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]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
E6Clv6G2RR
CID 16750138
9-Benzyl-6-(4-nitro-benzylsulfanyl)-9H-purine
CID 10237315
12-methyl-4-phenyl-N-[2-(piperidin-1-yl)ethyl]-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 20823975
[3-(1H-imidazol-1-yl)propyl]({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amine
CID 24971390
S-21007
CID 9863146
7-[7-[4-(4-Methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]thieno[2,3-b]pyrazine
CID 56973462
Mls002608088
CID 236186
N-(2-aminoethyl)-12-methyl-4-(pyridin-3-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093433
N-(2-aminoethyl)-12-methyl-4-(pyridin-4-yl)-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-amine
CID 25093434
9-benzyl-6-(benzylthio)-9H-purin-2-amine
CID 238161
9-[(4-Fluorophenyl)methyl]-6-phenylsulfanylpurine
CID 11175093

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The IUPAC name of 1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide (CID 71740659) is 1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide.
What is the SMILES notation for 1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The canonical SMILES for 1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide is CN(C)c1cc[n+](Cc2ccc(Cn3cnc4c(SCc5ccccc5)ncnc43)cc2)cc1.[Br-].
What is the InChIKey of 1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
The InChIKey is DLDNEEUJTOBZIS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H27N6S.BrH/c1-31(2)24-12-14-32(15-13-24)16-21-8-10-22(11-9-21)17-33-20-30-25-26(33)28-19-29-27(25)34-18-23-6-4-3-5-7-23;/h3-15,19-20H,16-18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide?
1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide has a molecular weight of 547.53 g/mol, XLogP of 1.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine bromide is sourced from PubChem (CID 71740659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).