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67878-02-8 | Quinolinium, 1-methyl-2-[(1-octadecyl-2(1H)-quinolinylidene)methyl]-
CAS No: 67878-02-8 Catalog No: AG0062PN MDL No:
Product Description
Catalog Number:
AG0062PN
Chemical Name:
Quinolinium, 1-methyl-2-[(1-octadecyl-2(1H)-quinolinylidene)methyl]-
CAS Number:
67878-02-8
Molecular Formula:
C38H53N2+
Molecular Weight:
537.8408
IUPAC Name:
1-methyl-2-[(1-octadecylquinolin-2-ylidene)methyl]quinolin-1-ium
InChI:
InChI=1S/C38H53N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-31-40-36(30-28-34-24-19-21-26-38(34)40)32-35-29-27-33-23-18-20-25-37(33)39(35)2/h18-21,23-30,32H,3-17,22,31H2,1-2H3/q+1
InChI Key:
ZGDNEAPMONFLOK-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCn1c(=Cc2ccc3c([n+]2C)cccc3)ccc2c1cccc2
Properties
Complexity:
725
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
537.421g/mol
Formal Charge:
1
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
537.856g/mol
Monoisotopic Mass:
537.421g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
7.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
13.8
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