Sodium 4-[(2E)-1-(²H₁)methyl-1-(²H₃)methyl-2-{(2E,4E,6E)-7-[1-(²H₁)methyl-1-(²H₃)methyl-3-(4-sulfonatobutyl)-1H-benzo[e]indolium-2-yl]-2,4,6-heptatrien-1-ylidene}-1,2-dihydro-3H-benzo[ e]indol-3-yl]-1-butanesulfonate

More details:

• Systematic name

  Sodium 4-[(2E)-1-(~2~H_1_)methyl-1-(~2~H_3_)methyl-2-{(2E,4E,6E)-7-[1-(~2~H_1_)methyl-1-(~2~H_3_)methyl-3-(4-sulfonatobutyl)-1H-benzo[e]indolium-2-yl]-2,4,6-heptatrien-1-ylidene}-1,2-dihydro-3H-benzo[ e]indol-3-yl]-1-butanesulfonate

• SMILES

  [Na+].[2H]C([2H])([2H])C1(C[2H])C2=C(C=CC3C=CC=CC=32)N(CCCCS([O-])(=O)=O)/C/1=C/C=C/C=C/C=C/C1=[N+](CCCCS([O-])(=O)=O)C2C=CC3C=CC=CC=3C=2C1(C[2H])C([2H])([2H])[2H]

• Std. InChi

  InChI=1S/C43H48N2O6S2.Na/c1-42(2)38(44(28-14-16-30-52(46,47)48)36-26-24-32-18-10-12-20-34(32)40(36)42)22-8-6-5-7-9-23-39-43(3,4)41-35-21-13-11-19-33(35)25-27-37(41)45(39)29-15-17-31-53(49,50)51;/h5-13,18-27H,14-17,28-31H2,1-4H3,(H-,46,47,48,49,50,51);/q;+1/p-1/i1D,2D3,3D,4D3;

• Std. InChIKey

  MOFVSTNWEDAEEK-HXLIJXIZSA-M

• Cite this record

  CSID:77485406, http://www.chemspider.com/Chemical-Structure.77485406.html (accessed 15:26, Apr 29, 2024)