(5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate

C17H20ClN5O8S3 — CID 10578653

IUPAC(5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)/N=c3/sc(S(N)(=O)=O)nn3C)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H20N5O4S3.ClHO4/c1-11-9-12(2)22(13(3)10-11)14-5-7-15(8-6-14)29(25,26)20-16-21(4)19-17(27-16)28(18,23)24;2-1(3,4)5/h5-10H,1-4H3,(H2,18,23,24);(H,2,3,4,5)/q+1;/p-1/b20-16+;
InChIKeyOPVUNQJXXNVNFS-QTNJPTFUSA-M
MW554.03 g/mol
LogP-4.14
Rot. Bonds4

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

(5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate (PubChem CID 10578653) has the molecular formula C17H20ClN5O8S3 and a molecular weight of 554.03 g/mol. Its IUPAC name is (5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate.

Molecular Properties

Compound Name(5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate
PubChem CID10578653
Molecular FormulaC17H20ClN5O8S3
Molecular Weight554.03 g/mol
Exact Mass553.02
IUPAC Name(5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate
SMILESCc1cc(C)[n+](-c2ccc(S(=O)(=O)/N=c3/sc(S(N)(=O)=O)nn3C)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H20N5O4S3.ClHO4/c1-11-9-12(2)22(13(3)10-11)14-5-7-15(8-6-14)29(25,26)20-16-21(4)19-17(27-16)28(18,23)24;2-1(3,4)5/h5-10H,1-4H3,(H2,18,23,24);(H,2,3,4,5)/q+1;/p-1/b20-16+;
InChIKeyOPVUNQJXXNVNFS-QTNJPTFUSA-M
XLogP-4.14
TPSA220.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.03
LogP ≤ 5-4.14
H-Bond Donors ≤ 51
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 (5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate?
The IUPAC name of (5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate (CID 10578653) is (5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate.
What is the SMILES notation for (5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate?
The canonical SMILES for (5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate is Cc1cc(C)[n+](-c2ccc(S(=O)(=O)/N=c3/sc(S(N)(=O)=O)nn3C)cc2)c(C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate?
The InChIKey is OPVUNQJXXNVNFS-QTNJPTFUSA-M. The full InChI is InChI=1S/C17H20N5O4S3.ClHO4/c1-11-9-12(2)22(13(3)10-11)14-5-7-15(8-6-14)29(25,26)20-16-21(4)19-17(27-16)28(18,23)24;2-1(3,4)5/h5-10H,1-4H3,(H2,18,23,24);(H,2,3,4,5)/q+1;/p-1/b20-16+;.
What are the key properties of (5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate?
(5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate has a molecular weight of 554.03 g/mol, XLogP of -4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-4-methyl-5-[4-(2,4,6-trimethylpyridin-1-ium-1-yl)phenyl]sulfonylimino-1,3,4-thiadiazole-2-sulfonamide perchlorate is sourced from PubChem (CID 10578653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).