5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate

C26H22ClN5O8S3 — CID 11479385

IUPAC5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate
SMILESCc1cc(-c2ccccc2)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H22N5O4S3.ClHO4/c1-18-16-23(19-8-4-2-5-9-19)31(24(17-18)20-10-6-3-7-11-20)21-12-14-22(15-13-21)38(34,35)30-25-28-29-26(36-25)37(27,32)33;2-1(3,4)5/h2-17H,1H3,(H,28,30)(H2,27,32,33);(H,2,3,4,5)/q+1;/p-1
InChIKeyQNXHNYWATWZDKX-UHFFFAOYSA-M
MW664.14 g/mol
LogP-0.85
Rot. Bonds7

About 5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate

5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate (PubChem CID 11479385) has the molecular formula C26H22ClN5O8S3 and a molecular weight of 664.14 g/mol. Its IUPAC name is 5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate.

Molecular Properties

Compound Name5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate
PubChem CID11479385
Molecular FormulaC26H22ClN5O8S3
Molecular Weight664.14 g/mol
Exact Mass663.03
IUPAC Name5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate
SMILESCc1cc(-c2ccccc2)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H22N5O4S3.ClHO4/c1-18-16-23(19-8-4-2-5-9-19)31(24(17-18)20-10-6-3-7-11-20)21-12-14-22(15-13-21)38(34,35)30-25-28-29-26(36-25)37(27,32)33;2-1(3,4)5/h2-17H,1H3,(H,28,30)(H2,27,32,33);(H,2,3,4,5)/q+1;/p-1
InChIKeyQNXHNYWATWZDKX-UHFFFAOYSA-M
XLogP-0.85
TPSA228.23 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.14
LogP ≤ 5-0.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?
The IUPAC name of 5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate (CID 11479385) is 5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate.
What is the SMILES notation for 5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?
The canonical SMILES for 5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate is Cc1cc(-c2ccccc2)[n+](-c2ccc(S(=O)(=O)Nc3nnc(S(N)(=O)=O)s3)cc2)c(-c2ccccc2)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?
The InChIKey is QNXHNYWATWZDKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H22N5O4S3.ClHO4/c1-18-16-23(19-8-4-2-5-9-19)31(24(17-18)20-10-6-3-7-11-20)21-12-14-22(15-13-21)38(34,35)30-25-28-29-26(36-25)37(27,32)33;2-1(3,4)5/h2-17H,1H3,(H,28,30)(H2,27,32,33);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate?
5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate has a molecular weight of 664.14 g/mol, XLogP of -0.85, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-methyl-2,6-diphenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide perchlorate is sourced from PubChem (CID 11479385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).