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6,7-Dihydro-2-(2,4,6-trimethylphenyl)-5H-pyrrolo[2,1-c]-1,2,4-triazolium Perchlorate

6,7-Dihydro-2-(2,4,6-trimethylphenyl)-5H-pyrrolo[2,1-c]-1,2,4-triazolium Perchlorate

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Catalog Number

ACM1334529086-1

Product Name

CAS

1334529-08-6

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

Exact Mass

327.099g/mol

H-Bond Acceptor

Heavy Atom Count

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

Topological Polar Surface Area

96A^2

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