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89047-36-9 | Pyridinium, 1-(1-isoquinolinylphenylmethyl)-, perchlorate
CAS No: 89047-36-9 Catalog No: AG0087VA MDL No:
Product Description
Catalog Number:
AG0087VA
Chemical Name:
Pyridinium, 1-(1-isoquinolinylphenylmethyl)-, perchlorate
CAS Number:
89047-36-9
Molecular Formula:
C21H19ClN2O4
Molecular Weight:
398.8396
IUPAC Name:
1-[1-(pyridin-1-ium-1-ylmethyl)cyclohexa-2,4-dien-1-yl]isoquinoline;perchlorate
InChI:
InChI=1S/C21H19N2.ClHO4/c1-5-12-21(13-6-1,17-23-15-7-2-8-16-23)20-19-10-4-3-9-18(19)11-14-22-20;2-1(3,4)5/h1-12,14-16H,13,17H2;(H,2,3,4,5)/q+1;/p-1
InChI Key:
GAYHQRCXTQIERZ-UHFFFAOYSA-M
SMILES:
C1=CCC(C=C1)(C[n+]1ccccc1)c1nccc2c1cccc2.[O-][Cl](=O)(=O)=O
Properties
Complexity:
545
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.103g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.843g/mol
Monoisotopic Mass:
398.103g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
91A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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