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115050-04-9 | 1-(4-Imino-2,5-cyclohexadien-1-ylidene)piperidinium perchlorate, perchlorate (6CI)
CAS No: 115050-04-9 Catalog No: AG000FS3 MDL No:
Product Description
Catalog Number:
AG000FS3
Chemical Name:
1-(4-Imino-2,5-cyclohexadien-1-ylidene)piperidinium perchlorate, perchlorate (6CI)
CAS Number:
115050-04-9
Molecular Formula:
C22H30Cl2N4O8
Molecular Weight:
549.4016
IUPAC Name:
4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-imine;diperchlorate
InChI:
InChI=1S/2C11H15N2.2ClHO4/c2*12-10-4-6-11(7-5-10)13-8-2-1-3-9-13;2*2-1(3,4)5/h2*4-7,12H,1-3,8-9H2;2*(H,2,3,4,5)/q2*+1;;/p-2
InChI Key:
MJQGMFPDBGGPFT-UHFFFAOYSA-L
SMILES:
[O-][Cl](=O)(=O)=O.[O-][Cl](=O)(=O)=O.N=C1C=CC(=[N+]2CCCCC2)C=C1.N=C1C=CC(=[N+]2CCCCC2)C=C1
Properties
Complexity:
378
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
548.144g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
549.402g/mol
Monoisotopic Mass:
548.144g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
202A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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