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4-methylbenzenesulfonic acid;,2-[2-(1-methyl-5-nitro-2-phenylindol-3-

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摘 要: 4-methylbenzenesulfonic acid;,2-[2-(1-methyl-5-nitro-2-phenylindol-3-yl)ethenyl]-1,,3-di(prop-2-enyl)-2H-imidazo[4,5-b]quinoxalin-9-ium,Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=C1C3=CC=CC=C3),C=CC4N(C5=[NH+]C6=CC=C
[Synonyms]

[Structure]
 4-methylbenzenesulfonic acid;,2-[2-(1-methyl-5-nitro-2-phenylindol-3-

[ Properties Computed from Structure]
Molecular Weight701.81328 [g/mol]
Molecular FormulaC39H37N6O5S+
XLogP11.226
H-Bond Donor2
H-Bond Acceptor9
Rotatable Bond Count8
Exact Mass701.254614
MonoIsotopic Mass701.254614
Topological Polar Surface Area136
Heavy Atom Count51
Formal Charge1
Complexity1150
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: 4-methylbenzenesulfonic acid;
2-[2-(1-methyl-5-nitro-2-phenylindol-3-yl)ethenyl]-1,
3-di(prop-2-enyl)-2H-imidazo[4,5-b]quinoxalin-9-ium
Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)O.CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=C1C3=CC=CC=C3)
C=CC4N(C5=[NH+]C6=CC=CC=C6N=C5N4CC=C)CC=C
InChI: InChI=1/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/fC32H29N6O2.C7H8O3S/h33H;8H/q+1;

 
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