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

C33H31N6S+ — CID 71740773

IUPAC1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](Cc2ccc(-c3ccc(Cn4cnc5c(SCc6ccccc6)ncnc54)cc3)cc2)cc1
InChIInChI=1S/C33H31N6S/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/q+1
InChIKeyRCCICRWINQMUIT-UHFFFAOYSA-N
MW543.72 g/mol
LogP6.24
Rot. Bonds9

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

1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine (PubChem CID 71740773) has the molecular formula C33H31N6S+ and a molecular weight of 543.72 g/mol. Its IUPAC name is 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine.

Molecular Properties

Compound Name1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
PubChem CID71740773
Molecular FormulaC33H31N6S+
Molecular Weight543.72 g/mol
Exact Mass543.23
IUPAC Name1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine
SMILESCN(C)c1cc[n+](Cc2ccc(-c3ccc(Cn4cnc5c(SCc6ccccc6)ncnc54)cc3)cc2)cc1
InChIInChI=1S/C33H31N6S/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/q+1
InChIKeyRCCICRWINQMUIT-UHFFFAOYSA-N
XLogP6.24
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.72
LogP ≤ 56.24
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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
The IUPAC name of 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine (CID 71740773) is 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine.
What is the SMILES notation for 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The canonical SMILES for 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine is CN(C)c1cc[n+](Cc2ccc(-c3ccc(Cn4cnc5c(SCc6ccccc6)ncnc54)cc3)cc2)cc1.
What is the InChIKey of 1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine?
The InChIKey is RCCICRWINQMUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N6S/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/q+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?
1-[[4-[4-[(6-benzylsulfanylpurin-9-yl)methyl]phenyl]phenyl]methyl]-N,N-dimethylpyridin-1-ium-4-amine has a molecular weight of 543.72 g/mol, XLogP of 6.24, 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 is sourced from PubChem (CID 71740773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).