N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate

C26H20ClN3O4S — CID 18552829

IUPACN,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(N(c3ccccc3)c3ccccc3)s[n+]2-c2ccccc2)cc1
InChIInChI=1S/C26H20N3S.ClHO4/c1-5-13-21(14-6-1)25-27-26(30-29(25)24-19-11-4-12-20-24)28(22-15-7-2-8-16-22)23-17-9-3-10-18-23;2-1(3,4)5/h1-20H;(H,2,3,4,5)/q+1;/p-1
InChIKeyLNHSSIDHHQSGLL-UHFFFAOYSA-M
MW505.98 g/mol
LogP1.80
Rot. Bonds5

About N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate

N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate (PubChem CID 18552829) has the molecular formula C26H20ClN3O4S and a molecular weight of 505.98 g/mol. Its IUPAC name is N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate.

Molecular Properties

Compound NameN,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate
PubChem CID18552829
Molecular FormulaC26H20ClN3O4S
Molecular Weight505.98 g/mol
Exact Mass505.09
IUPAC NameN,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(N(c3ccccc3)c3ccccc3)s[n+]2-c2ccccc2)cc1
InChIInChI=1S/C26H20N3S.ClHO4/c1-5-13-21(14-6-1)25-27-26(30-29(25)24-19-11-4-12-20-24)28(22-15-7-2-8-16-22)23-17-9-3-10-18-23;2-1(3,4)5/h1-20H;(H,2,3,4,5)/q+1;/p-1
InChIKeyLNHSSIDHHQSGLL-UHFFFAOYSA-M
XLogP1.80
TPSA112.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N,3-diphenyl-1,2,4-thiadiazol-5-amine
CID 8122161
3-(4-Methylphenyl)-2-phenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
CID 12005893
5-(Methylamino)-2-(4-methylphenyl)-3-phenyl-1,2lambda5,4-thiadiazol-2-ylium bromide
CID 12006282
N-methyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 509132
5-(Methylamino)-2,3-diphenyl-1,2,4-thiadiazol-2-ium chloride
CID 14117443
5-Morpholino-2-phenyl-3-(p-tolyl)-1,2,4-thiadiazol-2-ium perchlorate
CID 15945005
5-Morpholino-2,3-diphenyl-1,2,4-thiadiazol-2-ium perchlorate
CID 15945006
N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine
CID 501509
N,2,3-triphenyl-1,2,4-thiadiazol-2-ium-5-amine;hydrobromide
CID 2129707
2,3-Diphenyl-5-(phenylamino)-1,2lambda5,4-thiadiazol-2-ylium bromide
CID 2873270
2-benzyl-N,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine chloride
CID 15211139
N-benzyl-2,3-diphenyl-1,2,4-thiadiazol-2-ium-5-amine bromide
CID 16238730

Frequently Asked Questions

What is the IUPAC name of N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate?
The IUPAC name of N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate (CID 18552829) is N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate.
What is the SMILES notation for N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate?
The canonical SMILES for N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc(-c2nc(N(c3ccccc3)c3ccccc3)s[n+]2-c2ccccc2)cc1.
What is the InChIKey of N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate?
The InChIKey is LNHSSIDHHQSGLL-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H20N3S.ClHO4/c1-5-13-21(14-6-1)25-27-26(30-29(25)24-19-11-4-12-20-24)28(22-15-7-2-8-16-22)23-17-9-3-10-18-23;2-1(3,4)5/h1-20H;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate?
N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate has a molecular weight of 505.98 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2,3-tetraphenyl-1,2,4-thiadiazol-2-ium-5-amine perchlorate is sourced from PubChem (CID 18552829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).