(2Z)-2-[(2E)-2-[[3-[6-oxidanylidene-6-[2-[[2-[2,4,5,7-tetrakis(bromanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]phenyl]carbonylamino]ethylamino]hexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid

Systemtic Name: (2Z)-2-[(2E)-2-[[3-[6-oxidanylidene-6-[2-[[2-[2,4,5,7-tetrakis(bromanyl)-3-oxidanyl-6-oxidanylidene-xanthen-9-yl]phenyl]carbonylamino]ethylamino]hexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid Openeye Name: (2Z)-2-[(2E)-2-[[3-[6-oxo-6-[2-[[2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxo-xanthen-9-yl)benzoyl]amino]ethylamino]hexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylene]butylidene]-5-phenyl-spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid CAS Name: (2Z)-2-[(2E)-2-[[3-[6-oxo-6-[2-[[oxo-[2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxo-9-xanthenyl)phenyl]methyl]amino]ethylamino]hexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-2'-spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]sulfonic acid IUPAC Name: (2Z)-2-[(2E)-2-[[3-[6-oxo-6-[2-[[2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylamino]hexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-5-phenylspiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid Traditional Name: (2Z)-2-[(E)-2-ethyl-3-[3-[6-keto-6-[2-[[2-(2,4,5,7-tetrabromo-3-hydroxy-6-keto-xanthen-9-yl)benzoyl]amino]ethylamino]hexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-5-phenyl-spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid Formula: C61H50Br4N4O10S+2 MolecularWeight: 1350.7515

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCCCC(=O)NCCNC(=O)C4=CC=CC=C4C5=C6C=C(C(=O)C(=C6OC7=C(C(=C(C=C57)Br)O)Br)Br)Br)C=C8[N+]9(CC9S(=O)(=O)O)C1=C(O8)C=CC(=C1)C1=CC=CC=C1

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCCCC(=O)NCCNC(=O)C4=CC=CC=C4C5=C6C=C(C(=O)C(=C6OC7=C(C(=C(C=C57)Br)O)Br)Br)Br)/C=C\8/[N+]9(CC9S(=O)(=O)O)C1=C(O8)C=CC(=C1)C1=CC=CC=C1

InChI

InChI=1S/C61H48Br4N4O10S/c1-2-35(29-52-69(34-53(69)80(74,75)76)47-31-39(22-24-49(47)78-52)37-16-8-4-9-17-37)28-51-68(46-30-38(21-23-48(46)77-51)36-14-6-3-7-15-36)27-13-5-10-20-50(70)66-25-26-67-61(73)41-19-12-11-18-40(41)54-42-32-44(62)57(71)55(64)59(42)79-60-43(54)33-45(63)58(72)56(60)65/h3-4,6-9,11-12,14-19,21-24,28-33,53H,2,5,10,13,20,25-27,34H2,1H3,(H2-2,66,67,70,71,72,73,74,75,76)/p+2/b35-28+,52-29-