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31521-55-8 | 1,3-diallyl-2-[2-(1-methyl-5-nitro-2-phenylindol-3-yl)vinyl]-1H-imidazo[4,5-b]quinoxalinium toluene-p-sulphonate
CAS No: 31521-55-8 Catalog No: AG00CT3T MDL No:
Product Description
Catalog Number:
AG00CT3T
Chemical Name:
1,3-diallyl-2-[2-(1-methyl-5-nitro-2-phenylindol-3-yl)vinyl]-1H-imidazo[4,5-b]quinoxalinium toluene-p-sulphonate
CAS Number:
31521-55-8
IUPAC Name:
4-methylbenzenesulfonic acid;2-[(E)-2-(1-methyl-5-nitro-2-phenylindol-3-yl)ethenyl]-1,3-bis(prop-2-enyl)-2H-imidazo[4,5-b]quinoxalin-9-ium
InChI:
InChI=1S/C32H28N6O2.C7H8O3S/c1-4-19-36-29(37(20-5-2)32-31(36)33-26-13-9-10-14-27(26)34-32)18-16-24-25-21-23(38(39)40)15-17-28(25)35(3)30(24)22-11-7-6-8-12-22;1-6-2-4-7(5-3-6)11(8,9)10/h4-18,21,29H,1-2,19-20H2,3H3;2-5H,1H3,(H,8,9,10)/p+1/b18-16+;
InChI Key:
CBQNIZHQMHRCGW-HYNBPGMHSA-O
EC Number:
250-675-2
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
701.255g/mol
Formal Charge:
1
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
701.822g/mol
Monoisotopic Mass:
701.255g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
147A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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