2-[2-[(Z)-2-[(E)-(5,6-dimethyl-2'-sulfo-spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate

Systemtic Name: 2-[2-[(Z)-2-[(E)-(5,6-dimethyl-2'-sulfo-spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate Openeye Name: 2-[2-[(Z)-2-[(E)-(5,6-dimethyl-2'-sulfo-spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate CAS Name: 2-[2-[(Z)-2-[(E)-(5,6-dimethyl-2'-sulfo-2-spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate IUPAC Name: 2-[2-[(Z)-2-[(E)-(5,6-dimethyl-2'-sulfospiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate Traditional Name: 2-[2-[(Z)-2-[(E)-(5,6-dimethyl-2'-sulfo-spiro[1,3-benzothiazol-3-ium-3,1'-azolidin-1-ium]-2-ylidene)methyl]but-1-enyl]-5-phenyl-1,3-benzoxazol-3-ium-3-yl]ethanesulfonate Formula: C33H35N2O7S3+ MolecularWeight: 667.8352

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCS(=O)(=O)[O-])C=C4[N+]5(CCCC5S(=O)(=O)O)C6=C(S4)C=C(C(=C6)C)C

Isomeric SMILES

CC/C(=C/C1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCS(=O)(=O)[O-])/C=C/4\[N+]5(CCCC5S(=O)(=O)O)C6=C(S4)C=C(C(=C6)C)C

InChI

InChI=1S/C33H34N2O7S3/c1-4-24(20-32-35(15-8-11-33(35)45(39,40)41)28-17-22(2)23(3)18-30(28)43-32)19-31-34(14-16-44(36,37)38)27-21-26(12-13-29(27)42-31)25-9-6-5-7-10-25/h5-7,9-10,12-13,17-21,33H,4,8,11,14-16H2,1-3H3/p+1/b24-19-,32-20+