4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate

C23H27ClN2O5S — CID 24993673

IUPAC4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+2]([O-])[O-]
InChIInChI=1S/C23H27N2O2S.ClO3/c1-16(2)22-14-19(18-8-6-5-7-9-18)15-23(17(3)4)25(22)20-10-12-21(13-11-20)28(24,26)27;2-1(3)4/h5-17H,1-4H3,(H2,24,26,27);/q+1;-1
InChIKeyNIEVQPQJGUVPBS-UHFFFAOYSA-N
MW479.00 g/mol
LogP0.96
Rot. Bonds5

About 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate

4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate (PubChem CID 24993673) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate.

Molecular Properties

Compound Name4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate
PubChem CID24993673
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+2]([O-])[O-]
InChIInChI=1S/C23H27N2O2S.ClO3/c1-16(2)22-14-19(18-8-6-5-7-9-18)15-23(17(3)4)25(22)20-10-12-21(13-11-20)28(24,26)27;2-1(3)4/h5-17H,1-4H3,(H2,24,26,27);/q+1;-1
InChIKeyNIEVQPQJGUVPBS-UHFFFAOYSA-N
XLogP0.96
TPSA133.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]ethyl]benzenesulfonamide chlorate
CID 24995233
2-[4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]phenyl]sulfonylguanidine
CID 10602464
4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate
CID 10577600
4-phenyl-1,2,6-tri(propan-2-yl)pyridin-1-ium
CID 3707188
4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10768529
(4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate
CID 10698231
4-(2,3,4,6-tetramethylpyridin-1-ium-1-yl)benzenesulfonamide chlorate
CID 24993990
4-[(2,4,6-triphenylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate
CID 24994606
benzenesulfonamide;2-methylpropane
CID 157350693
4-[[4-methyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide chlorate
CID 24993993
4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide chlorate
CID 24993992
5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate
CID 24996180

Frequently Asked Questions

What is the IUPAC name of 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate?
The IUPAC name of 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate (CID 24993673) is 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate.
What is the SMILES notation for 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate?
The canonical SMILES for 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate is CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+2]([O-])[O-].
What is the InChIKey of 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate?
The InChIKey is NIEVQPQJGUVPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2O2S.ClO3/c1-16(2)22-14-19(18-8-6-5-7-9-18)15-23(17(3)4)25(22)20-10-12-21(13-11-20)28(24,26)27;2-1(3)4/h5-17H,1-4H3,(H2,24,26,27);/q+1;-1.
What are the key properties of 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate?
4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate has a molecular weight of 479.00 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]benzenesulfonamide chlorate is sourced from PubChem (CID 24993673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).