N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate

C22H28ClN5O7S2 — CID 10674633

IUPACN-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H28N5O3S2.ClHO4/c1-14(2)18-11-17(16-9-7-6-8-10-16)12-19(15(3)4)27(18)13-20(28)24-21-26(5)25-22(31-21)32(23,29)30;2-1(3,4)5/h6-12,14-15H,13H2,1-5H3,(H2,23,29,30);(H,2,3,4,5)/q+1;/p-1/b24-21-;
InChIKeyXCVDBEJYMRAFHD-KKPJOBIBSA-M
MW574.08 g/mol
LogP-2.30
Rot. Bonds6

About N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate

N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate (PubChem CID 10674633) has the molecular formula C22H28ClN5O7S2 and a molecular weight of 574.08 g/mol. Its IUPAC name is N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate.

Molecular Properties

Compound NameN-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate
PubChem CID10674633
Molecular FormulaC22H28ClN5O7S2
Molecular Weight574.08 g/mol
Exact Mass573.11
IUPAC NameN-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H28N5O3S2.ClHO4/c1-14(2)18-11-17(16-9-7-6-8-10-16)12-19(15(3)4)27(18)13-20(28)24-21-26(5)25-22(31-21)32(23,29)30;2-1(3,4)5/h6-12,14-15H,13H2,1-5H3,(H2,23,29,30);(H,2,3,4,5)/q+1;/p-1/b24-21-;
InChIKeyXCVDBEJYMRAFHD-KKPJOBIBSA-M
XLogP-2.30
TPSA203.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.08
LogP ≤ 5-2.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate?
The IUPAC name of N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate (CID 10674633) is N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate.
What is the SMILES notation for N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate?
The canonical SMILES for N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate is CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate?
The InChIKey is XCVDBEJYMRAFHD-KKPJOBIBSA-M. The full InChI is InChI=1S/C22H28N5O3S2.ClHO4/c1-14(2)18-11-17(16-9-7-6-8-10-16)12-19(15(3)4)27(18)13-20(28)24-21-26(5)25-22(31-21)32(23,29)30;2-1(3,4)5/h6-12,14-15H,13H2,1-5H3,(H2,23,29,30);(H,2,3,4,5)/q+1;/p-1/b24-21-;.
What are the key properties of N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate?
N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate has a molecular weight of 574.08 g/mol, XLogP of -2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)-2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetamide perchlorate is sourced from PubChem (CID 10674633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).