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13640-48-7 | Pyridinium, 1-methyl-3-[(2-oxocyclohexylidene)methyl]-, iodide (1:1)
CAS No: 13640-48-7 Catalog No: AG0011UC MDL No:
Product Description
Catalog Number:
AG0011UC
Chemical Name:
Pyridinium, 1-methyl-3-[(2-oxocyclohexylidene)methyl]-, iodide (1:1)
CAS Number:
13640-48-7
Molecular Formula:
C13H16INO
Molecular Weight:
329.1767
IUPAC Name:
2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one;iodide
InChI:
InChI=1S/C13H16NO.HI/c1-14-8-4-5-11(10-14)9-12-6-2-3-7-13(12)15;/h4-5,8-10H,2-3,6-7H2,1H3;1H/q+1;/p-1
InChI Key:
BMZHTSJXDJOKQT-UHFFFAOYSA-M
SMILES:
C[n+]1cccc(c1)C=C1CCCCC1=O.[I-]
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.028g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
329.181g/mol
Monoisotopic Mass:
329.028g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
21A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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