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89047-25-6 | Pyridinium, 1-(1,3-benzodioxol-5-ylmethyl)-, perchlorate
CAS No: 89047-25-6 Catalog No: AG00421A MDL No:
Product Description
Catalog Number:
AG00421A
Chemical Name:
Pyridinium, 1-(1,3-benzodioxol-5-ylmethyl)-, perchlorate
CAS Number:
89047-25-6
Molecular Formula:
C13H12ClNO6
Molecular Weight:
313.6905
IUPAC Name:
1-(1,3-benzodioxol-5-ylmethyl)pyridin-1-ium;perchlorate
InChI:
InChI=1S/C13H12NO2.ClHO4/c1-2-6-14(7-3-1)9-11-4-5-12-13(8-11)16-10-15-12;2-1(3,4)5/h1-8H,9-10H2;(H,2,3,4,5)/q+1;/p-1
InChI Key:
VTLDOGFBWFDDMT-UHFFFAOYSA-M
SMILES:
c1cc[n+](cc1)Cc1ccc2c(c1)OCO2.[O-][Cl](=O)(=O)=O
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.035g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
313.69g/mol
Monoisotopic Mass:
313.035g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
96.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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