Synonyms
2-(2,4,6-Trimethyl-phenyl)-2,5,6,7-tetrahydro-pyrrolo[2,1-c][1,2,4]triazol-4-ylium perchlorate
IUPAC Name
2-(2,4,6-trimethylphenyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-4-ium;perchlorate
Molecular Weight
327.76
Molecular Formula
C14H18ClN3O4
Canonical SMILES
CC1=CC(=C(C(=C1)C)N2C=[N+]3CCCC3=N2)C.[O-]Cl(=O)(=O)=O;
InChI
LWDOZOIYYGPFSI-UHFFFAOYSA-M
InChI Key
InChI=1S/C14H18N3.ClHO4/c1-10-7-11(2)14(12(3)8-10)17-9-16-6-4-5-13(16)15-17;2-1(3,4)5/h7-9H,4-6H2,1-3H3;(H,2,3,4,5)/q+1;/p-1
Melting Point
202 °C
Purity
98%+
Complexity
365
Covalently-Bonded Unit Count
2
Exact Mass
327.099g/mol
H-Bond Acceptor
5
Heavy Atom Count
22
Isomeric SMILES
CC1=CC(=C(C(=C1)C)N2C=[N+]3CCCC3=N2)C.[O-]Cl(=O)(=O)=O
Monoisotopic Mass
327.099g/mol
Rotatable Bond Count
1
Topological Polar Surface Area
96A^2
