3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate

Systemtic Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1-benzo[e][1,3]benzothiazol-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[2-[(E)-2-[(Z)-[5,6-dimethyl-3-(2-sulfonatoethyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate Formula: C30H31N2O7S3- MolecularWeight: 627.77134

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-])C=C4N(C5=C(O4)C=C(C(=C5)C)C)CCS(=O)(=O)[O-]

Isomeric SMILES

CC/C(=C\C1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)[O-])/C=C\4/N(C5=C(O4)C=C(C(=C5)C)C)CCS(=O)(=O)[O-]

InChI

InChI=1S/C30H32N2O7S3/c1-4-22(18-28-31(13-15-42(36,37)38)25-16-20(2)21(3)17-26(25)39-28)19-29-32(12-7-14-41(33,34)35)30-24-9-6-5-8-23(24)10-11-27(30)40-29/h5-6,8-11,16-19H,4,7,12-15H2,1-3H3,(H-,33,34,35,36,37,38)/p-1