3-[2-[(E)-2-[(Z)-3H-1,3-benzoxazol-2-ylidenemethyl]but-1-enyl]-3-propyl-1,3-benzoxazol-3-ium-4-yl]propane-1-sulfonic acid

Systemtic Name: 3-[2-[(E)-2-[(Z)-3H-1,3-benzoxazol-2-ylidenemethyl]but-1-enyl]-3-propyl-1,3-benzoxazol-3-ium-4-yl]propane-1-sulfonic acid Openeye Name: 3-[2-[(E)-2-[(Z)-3H-1,3-benzoxazol-2-ylidenemethyl]but-1-enyl]-3-propyl-1,3-benzoxazol-3-ium-4-yl]propane-1-sulfonic acid CAS Name: 3-[2-[(E)-2-[(Z)-3H-1,3-benzoxazol-2-ylidenemethyl]but-1-enyl]-3-propyl-1,3-benzoxazol-3-ium-4-yl]-1-propanesulfonic acid IUPAC Name: 3-[2-[(E)-2-[(Z)-3H-1,3-benzoxazol-2-ylidenemethyl]but-1-enyl]-3-propyl-1,3-benzoxazol-3-ium-4-yl]propane-1-sulfonic acid Traditional Name: 3-[2-[(E)-2-[(Z)-3H-1,3-benzoxazol-2-ylidenemethyl]but-1-enyl]-3-propyl-1,3-benzoxazol-3-ium-4-yl]propane-1-sulfonic acid Formula: C25H29N2O5S+ MolecularWeight: 469.57316

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1=C(OC2=CC=CC(=C21)CCCS(=O)(=O)O)C=C(CC)C=C3NC4=CC=CC=C4O3

Isomeric SMILES

CCC[N+]1=C(OC2=CC=CC(=C21)CCCS(=O)(=O)O)/C=C(\CC)/C=C\3/NC4=CC=CC=C4O3

InChI

InChI=1S/C25H28N2O5S/c1-3-14-27-24(17-18(4-2)16-23-26-20-11-5-6-12-21(20)31-23)32-22-13-7-9-19(25(22)27)10-8-15-33(28,29)30/h5-7,9,11-13,16-17H,3-4,8,10,14-15H2,1-2H3,(H,28,29,30)/p+1