N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide

C31H27N2O2S+ — CID 154722258

IUPACN,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C31H27N2O2S/c1-24-18-20-29(21-19-24)36(34,35)32(2)33-30(26-14-8-4-9-15-26)22-28(25-12-6-3-7-13-25)23-31(33)27-16-10-5-11-17-27/h3-23H,1-2H3/q+1
InChIKeyCJJKRESCRIPNGW-UHFFFAOYSA-N
MW491.64 g/mol
LogP6.24
Rot. Bonds6

About N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide

N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide (PubChem CID 154722258) has the molecular formula C31H27N2O2S+ and a molecular weight of 491.64 g/mol. Its IUPAC name is N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide
PubChem CID154722258
Molecular FormulaC31H27N2O2S+
Molecular Weight491.64 g/mol
Exact Mass491.18
IUPAC NameN,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1
InChIInChI=1S/C31H27N2O2S/c1-24-18-20-29(21-19-24)36(34,35)32(2)33-30(26-14-8-4-9-15-26)22-28(25-12-6-3-7-13-25)23-31(33)27-16-10-5-11-17-27/h3-23H,1-2H3/q+1
InChIKeyCJJKRESCRIPNGW-UHFFFAOYSA-N
XLogP6.24
TPSA41.26 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 56.24
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

4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
CID 3698598
1-methyl-4-(4-phenylphenyl)sulfonylbenzene
CID 2801718
1-methyl-4-[4-(4-phenylphenyl)sulfonylphenyl]benzene
CID 58526721
4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
CID 11146226
N-methyl-4-phenyl-N-(4-phenylphenyl)benzenesulfonamide
CID 141087488
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
N-[(E)-1-chloro-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 155490363
azulene;4-methylbenzenesulfonic acid
CID 172756596
N-benzyl-4-methyl-N-(4-phenylphenyl)benzenesulfonamide
CID 162402411
2-(4-methylphenyl)-1-oxido-5-phenylpyridin-1-ium
CID 102232410
1-methyl-3-[4-[3-(4-methylphenyl)-5-phenylphenyl]phenyl]-5-phenylbenzene
CID 58892417
N-[(E)-1-[bis(benzenesulfonyl)amino]-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 122208299

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide (CID 154722258) is N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)cc1.
What is the InChIKey of N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide?
The InChIKey is CJJKRESCRIPNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N2O2S/c1-24-18-20-29(21-19-24)36(34,35)32(2)33-30(26-14-8-4-9-15-26)22-28(25-12-6-3-7-13-25)23-31(33)27-16-10-5-11-17-27/h3-23H,1-2H3/q+1.
What are the key properties of N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide?
N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide has a molecular weight of 491.64 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-(2,4,6-triphenylpyridin-1-ium-1-yl)benzenesulfonamide is sourced from PubChem (CID 154722258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).