
 CID 136825090

132133  0  0  0  0  0  0  0  0999 V2000
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M  CHG  8  33  -1  78  -1  83  -1  86  -1  87  -1  88  -1  89   1  90   1
M  CHG  4  91   1  92   1  93   1  94   1
M  END

>  <Chemical Name>
CID 136825090

>  <PubChem CID>
136825090

>  <Formula>
C53H38N6Na6O23S6

>  <Molecular Weight>
1457.205000

>  <IUPAC Name>
hexasodium;3-[[[3-[[N-[3-[N-[5-[N-(4,8-disulfo-6-sulfonatonaphthalen-1-yl)-C-oxidocarbonimidoyl]-2-ethylphenyl]-C-oxidocarbonimidoyl]phenyl]-C-oxidocarbonimidoyl]amino]phenyl]-oxidomethylidene]amino]-4-ethyl-N-(4,6,8-trisulfonaphthalen-1-yl)benzenecarboximidate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
28

>  <Canonical SMILES>
CCC1=C(C=C(C=C1)C(=NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[O-])N=C(C4=CC(=CC=C4)NC(=NC5=CC=CC(=C5)C(=NC6=C(C=CC(=C6)C(=NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)[O-])CC)[O-])[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <Isomeric SMILES>
CCC1=C(C=C(C=C1)C(=NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[O-])N=C(C4=CC(=CC=C4)NC(=NC5=CC=CC(=C5)C(=NC6=C(C=CC(=C6)C(=NC7=C8C(=CC(=CC8=C(C=C7)S(=O)(=O)O)S(=O)(=O)[O-])S(=O)(=O)O)[O-])CC)[O-])[O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C53H44N6O23S6.6Na/c1-3-27-11-13-31(51(62)56-39-15-17-43(85(71,72)73)37-23-35(83(65,66)67)25-45(47(37)39)87(77,78)79)21-41(27)58-49(60)29-7-5-9-33(19-29)54-53(64)55-34-10-6-8-30(20-34)50(61)59-42-22-32(14-12-28(42)4-2)52(63)57-40-16-18-44(86(74,75)76)38-24-36(84(68,69)70)26-46(48(38)40)88(80,81)82;;;;;;/h5-26H,3-4H2,1-2H3,(H,56,62)(H,57,63)(H,58,60)(H,59,61)(H2,54,55,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;;/q;6*+1/p-6

>  <InChI Key>
BHKMPGKJLBHTKQ-UHFFFAOYSA-H

