CAS Registry Number®
89797-01-3
CAS Name
Cuprate(4-), [3-carboxy-1-[4-[[3-[2-[[2-[2-(carboxy-κO)-5-sulfophenyl]diazenyl-κN2]phenylmethyl]diazenyl-κN1]-2-(hydroxy-κO)-5-sulfophenyl]amino]-6-[(2-chloro-5-sulfophenyl)amino]-1,3,5-triazin-2-yl]pyridiniumato(7-)]-, sodium hydrogen (1:3:1)
Molecular Formula
C35H19ClCuN10O14S3.H.3Na
Other Names and Identifiers
InChI
InChI=1S/C35H25ClN10O14S3.Cu.3Na/c36-24-11-9-21(62(55,56)57)14-26(24)37-33-39-34(41-35(40-33)46-12-4-7-19(17-46)31(48)49)38-27-15-22(63(58,59)60)16-28(29(27)47)43-45-30(18-5-2-1-3-6-18)44-42-25-13-20(61(52,53)54)8-10-23(25)32(50)51;;;;/h1-17,47H,(H,48,49)(H,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H2,37,38,39,40,41);;;;/q;+2;3*+1/p-5
InChIKey
InChIKey=JBAWOOVAOFYXGX-UHFFFAOYSA-I
SMILES
O=C1[O-][Cu+2]23[N](C=4C([O-]2)=C(NC=5N=C(N=C(NC6=CC(S(=O)(=O)[O-])=CC=C6Cl)N5)[N+]=7C=C(C([O-])=O)C=CC7)C=C(S(=O)(=O)[O-])C4)=N[C-](N=[N]3C=8C1=CC=C(S(=O)(=O)[O-])C8)C9=CC=CC=C9.[H+].[Na+]
Canonical SMILES
[H+].[Na+].O=C([O-])C1=CC=C[N+](=C1)C=2N=C(N=C(N2)NC3=CC(=CC4=C3[O-][Cu+2]56[O-]C(=O)C=7C=CC(=CC7[N]6=N[C-](N=[N]45)C=8C=CC=CC8)S(=O)(=O)[O-])S(=O)(=O)[O-])NC9=CC(=CC=C9Cl)S(=O)(=O)[O-]
Other Names for this Substance
- Cuprate(4-), [3-carboxy-1-[4-[[3-[2-[[2-[2-(carboxy-κO)-5-sulfophenyl]diazenyl-κN2]phenylmethyl]diazenyl-κN1]-2-(hydroxy-κO)-5-sulfophenyl]amino]-6-[(2-chloro-5-sulfophenyl)amino]-1,3,5-triazin-2-yl]pyridiniumato(7-)]-, sodium hydrogen (1:3:1)
- Cuprate(4-), [3-carboxy-1-[4-[[3-[[[(2-carboxy-5-sulfophenyl)azo]phenylmethyl]azo]-2-hydroxy-5-sulfophenyl]amino]-6-[(2-chloro-5-sulfophenyl)amino]-1,3,5-triazin-2-yl]pyridiniumato(7-)]-, trisodium hydrogen
- Cuprate(4-), [3-carboxy-1-[4-[[3-[[[[2-(carboxy-κO)-5-sulfophenyl]azo-κN2]phenylmethyl]azo-κN1]-2-(hydroxy-κO)-5-sulfophenyl]amino]-6-[(2-chloro-5-sulfophenyl)amino]-1,3,5-triazin-2-yl]pyridiniumato(7-)]-, trisodium hydrogen
- Pyridinium, 3-carboxy-1-[4-[[3-[[[(2-carboxy-5-sulfophenyl)azo]phenylmethyl]azo]-2-hydroxy-5-sulfophenyl]amino]-6-[(2-chloro-5-sulfophenyl)amino]-1,3,5-triazin-2-yl]-, copper complex
- C.I. Reactive Blue 216
- Reactive Blue 216
- Kayacelon React Blue CN-BL
- C.I. 137155
Deleted or Replaced CAS Registry Numbers
97553-91-8, 131257-18-6
