Molecule ID: 86809

IUPAC Name: disodium;3-chloro-4-[4-[[2-methoxy-5-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]-5-methylbenzenesulfonate

Description: The molecule is a organic sodium salt that is the disodium salt of an azo-substituted pyrazolinone sulfonic acid compound. It has a role as a dye. It is a member of pyrazoles, an azo compound and an organic sodium salt.

SMILES: COc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1N=NC1C(=O)N(c2c(C)cc(S(=O)(=O)[O-])cc2Cl)N=C1C.[Na+].[Na+]

SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][S][N][=N][C][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][Cl][N][=C][Ring2][Ring1][C][C].[Na+1].[Na+1]

InChI: InChI=1S/C20H21ClN4O11S3.2Na/c1-11-8-14(38(29,30)31)9-15(21)19(11)25-20(26)18(12(2)24-25)23-22-16-10-13(4-5-17(16)35-3)37(27,28)7-6-36-39(32,33)34;;/h4-5,8-10,18H,6-7H2,1-3H3,(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2

Molecular Properties:
- Polar Surface Area: 250.0 Ų
- LogP: nan