[5-chloranyl-2-[(E)-2-[(Z)-[5-chloranyl-3-(sulfomethyl)-3H-1,3-benzoxazol-3-ium-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate

Systemtic Name: [5-chloranyl-2-[(E)-2-[(Z)-[5-chloranyl-3-(sulfomethyl)-3H-1,3-benzoxazol-3-ium-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate Openeye Name: [5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(sulfomethyl)-3H-1,3-benzoxazol-3-ium-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate CAS Name: [5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(sulfomethyl)-3H-1,3-benzoxazol-3-ium-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate IUPAC Name: [5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(sulfomethyl)-3H-1,3-benzoxazol-3-ium-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate Traditional Name: [5-chloro-2-[(E)-2-[(Z)-[5-chloro-3-(sulfomethyl)-3H-1,3-benzoxazol-3-ium-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate Formula: C21H19Cl2N2O8S2+ MolecularWeight: 562.42016

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)Cl)CS(=O)(=O)[O-])C=C3[NH+](C4=C(O3)C=CC(=C4)Cl)CS(=O)(=O)O

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(O1)C=CC(=C2)Cl)CS(=O)(=O)[O-])/C=C\3/[NH+](C4=C(O3)C=CC(=C4)Cl)CS(=O)(=O)O

InChI

InChI=1S/C21H18Cl2N2O8S2/c1-2-13(7-20-24(11-34(26,27)28)16-9-14(22)3-5-18(16)32-20)8-21-25(12-35(29,30)31)17-10-15(23)4-6-19(17)33-21/h3-10H,2,11-12H2,1H3,(H-,26,27,28,29,30,31)/p+1