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94109-69-0 | N-((3-Ethylnaphth(2,1-d)oxazol-2(3H)-ylidene)ethylidene)aniline (p-tolylsulphonate)
CAS No: 94109-69-0 Catalog No: AG0067TY MDL No:
Product Description
Catalog Number:
AG0067TY
Chemical Name:
N-((3-Ethylnaphth(2,1-d)oxazol-2(3H)-ylidene)ethylidene)aniline (p-tolylsulphonate)
CAS Number:
94109-69-0
Molecular Formula:
C28H26N2O4S
Molecular Weight:
486.5820
IUPAC Name:
(2E)-2-(3-ethylbenzo[g][1,3]benzoxazol-2-ylidene)-N-phenylethanimine;4-methylbenzenesulfonic acid
InChI:
InChI=1S/C21H18N2O.C7H8O3S/c1-2-23-19-13-12-16-8-6-7-11-18(16)21(19)24-20(23)14-15-22-17-9-4-3-5-10-17;1-6-2-4-7(5-3-6)11(8,9)10/h3-15H,2H2,1H3;2-5H,1H3,(H,8,9,10)/b20-14+,22-15?;
InChI Key:
BKRVMZRUTFTRPB-LWZROHHNSA-N
SMILES:
Cc1ccc(cc1)S(=O)(=O)O.CCn1c(=CC=Nc2ccccc2)oc2c1ccc1c2cccc1
EC Number:
302-509-6
Properties
Complexity:
687
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
486.161g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
486.586g/mol
Monoisotopic Mass:
486.161g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
87.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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