disodium 2-[[5-cyano-4-methyl-2,6-bis(3-oxidanylpropylamino)pyridin-3-yl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate

Systemtic Name: disodium 2-[[5-cyano-4-methyl-2,6-bis(3-oxidanylpropylamino)pyridin-3-yl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate Openeye Name: disodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridyl]azo]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate CAS Name: disodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridinyl]azo]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate IUPAC Name: disodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methylpyridin-3-yl]diazenyl]-5-(2-sulfonatooxyethylsulfonyl)benzenesulfonate Traditional Name: disodium 2-[[5-cyano-2,6-bis(3-hydroxypropylamino)-4-methyl-3-pyridyl]azo]-5-(2-sulfatoethylsulfonyl)besylate Formula: C21H26N6Na2O11S3 MolecularWeight: 680.63928

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NC(=C1N=NC2=C(C=C(C=C2)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])NCCCO)NCCCO)C#N.[Na+].[Na+]

Isomeric SMILES

CC1=C(C(=NC(=C1N=NC2=C(C=C(C=C2)S(=O)(=O)CCOS(=O)(=O)[O-])S(=O)(=O)[O-])NCCCO)NCCCO)C#N.[Na+].[Na+]

InChI

InChI=1S/C21H28N6O11S3.2Na/c1-14-16(13-22)20(23-6-2-8-28)25-21(24-7-3-9-29)19(14)27-26-17-5-4-15(12-18(17)40(32,33)34)39(30,31)11-10-38-41(35,36)37;;/h4-5,12,28-29H,2-3,6-11H2,1H3,(H2,23,24,25)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2