(2E)-2-[(2Z)-2-[[3-[6-(2-azanylethylamino)-6-oxidanylidene-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: (2E)-2-[(2Z)-2-[[3-[6-(2-azanylethylamino)-6-oxidanylidene-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: (2E)-2-[(2Z)-2-[[3-[6-(2-aminoethylamino)-6-oxo-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: (2E)-2-[(2Z)-2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-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: (2E)-2-[(2Z)-2-[[3-[6-(2-aminoethylamino)-6-oxohexyl]-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: (2E)-2-[(Z)-3-[3-[6-(2-aminoethylamino)-6-keto-hexyl]-5-phenyl-1,3-benzoxazol-3-ium-2-yl]-2-ethyl-prop-2-enylidene]-5-phenyl-spiro[1,3-benzoxazol-3-ium-3,1'-aziridin-1-ium]-2'-sulfonic acid Formula: C41H44N4O6S+2 MolecularWeight: 720.87626

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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)NCCN)C=C4[N+]5(CC5S(=O)(=O)O)C6=C(O4)C=CC(=C6)C7=CC=CC=C7

Isomeric SMILES

CC/C(=C/C1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCCCC(=O)NCCN)/C=C/4\[N+]5(CC5S(=O)(=O)O)C6=C(O4)C=CC(=C6)C7=CC=CC=C7

InChI

InChI=1S/C41H42N4O6S/c1-2-29(25-40-45(28-41(45)52(47,48)49)35-27-33(18-20-37(35)51-40)31-14-8-4-9-15-31)24-39-44(23-11-5-10-16-38(46)43-22-21-42)34-26-32(17-19-36(34)50-39)30-12-6-3-7-13-30/h3-4,6-9,12-15,17-20,24-27,41H,2,5,10-11,16,21-23,28,42H2,1H3/p+2/b29-24-,40-25+