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84100-86-7 | 2-[2-[4-[(2-CYANOETHYL)METHYLAMINO]PHENYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM OXALATE
CAS No: 84100-86-7 Catalog No: AG004ST0 MDL No:
Product Description
Catalog Number:
AG004ST0
Chemical Name:
2-[2-[4-[(2-CYANOETHYL)METHYLAMINO]PHENYL]VINYL]-1,3,3-TRIMETHYL-3H-INDOLIUM OXALATE
CAS Number:
84100-86-7
Molecular Formula:
C48H52N6O4
Molecular Weight:
776.9643
IUPAC Name:
3-[N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile;oxalate
InChI:
InChI=1S/2C23H26N3.C2H2O4/c2*1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;3-1(4)2(5)6/h2*5-6,8-15H,7,17H2,1-4H3;(H,3,4)(H,5,6)/q2*+1;/p-2
InChI Key:
WWSPSHQBSIBHIY-UHFFFAOYSA-L
SMILES:
[O-]C(=O)C(=O)[O-].N#CCCN(c1ccc(cc1)C=CC1=[N+](C)c2c(C1(C)C)cccc2)C.N#CCCN(c1ccc(cc1)C=CC1=[N+](C)c2c(C1(C)C)cccc2)C
EC Number:
282-165-0
Properties
Complexity:
659
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
776.405g/mol
Formal Charge:
0
Heavy Atom Count:
58
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
776.982g/mol
Monoisotopic Mass:
776.405g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
140A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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