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88535-48-2 | Pyridinium, 1-[2-(1,2,3,6,7,8-hexahydro-4-pyrenyl)-2-oxoethyl]-, iodide
CAS No: 88535-48-2 Catalog No: AG008956 MDL No:
Product Description
Catalog Number:
AG008956
Chemical Name:
Pyridinium, 1-[2-(1,2,3,6,7,8-hexahydro-4-pyrenyl)-2-oxoethyl]-, iodide
CAS Number:
88535-48-2
Molecular Formula:
C23H22INO
Molecular Weight:
455.3314
IUPAC Name:
1-(1,2,3,6,7,8-hexahydropyren-4-yl)-2-pyridin-1-ium-1-ylethanone;iodide
InChI:
InChI=1S/C23H22NO.HI/c25-21(15-24-12-2-1-3-13-24)20-14-18-8-4-6-16-10-11-17-7-5-9-19(20)23(17)22(16)18;/h1-3,10-14H,4-9,15H2;1H/q+1;/p-1
InChI Key:
SDXLXMZLNFNEJR-UHFFFAOYSA-M
SMILES:
O=C(c1cc2CCCc3c2c2c1CCCc2cc3)C[n+]1ccccc1.[I-]
Properties
Complexity:
496
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
455.075g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
455.339g/mol
Monoisotopic Mass:
455.075g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
21A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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