3-[2-[(E)-2-[(E)-[5-chloranyl-3-[2-(3-oxidanylidene-1-propyl-aziridin-2-yl)ethyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(E)-2-[(E)-[5-chloranyl-3-[2-(3-oxidanylidene-1-propyl-aziridin-2-yl)ethyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(E)-2-[(E)-[5-chloro-3-[2-(3-oxo-1-propyl-aziridin-2-yl)ethyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(E)-2-[(E)-[5-chloro-3-[2-(3-oxo-1-propyl-2-aziridinyl)ethyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(E)-2-[(E)-[5-chloro-3-[2-(3-oxo-1-propylaziridin-2-yl)ethyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(E)-2-[(E)-[5-chloro-3-[2-(3-keto-1-propyl-ethylenimin-2-yl)ethyl]-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonic acid Formula: C35H37ClN3O6S+ MolecularWeight: 663.20278

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Descriptors Computed from Structure

Canonical SMILES:

CCCN1C(C1=O)CCN2C3=C(C=CC(=C3)Cl)OC2=CC(=CC4=[N+](C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)O)CC

Isomeric SMILES

CCCN1C(C1=O)CCN\2C3=C(C=CC(=C3)Cl)O/C2=C/C(=C/C4=[N+](C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCS(=O)(=O)O)/CC

InChI

InChI=1S/C35H36ClN3O6S/c1-3-16-39-28(35(39)40)15-18-38-30-23-27(36)12-14-32(30)45-34(38)21-24(4-2)20-33-37(17-8-19-46(41,42)43)29-22-26(11-13-31(29)44-33)25-9-6-5-7-10-25/h5-7,9-14,20-23,28H,3-4,8,15-19H2,1-2H3/p+1